Pedro A. S. Autreto

@article{Usa2026,

title = {Engineering discarded thermoelectric legs for sustainable hydrogen evolution},

author = {Gemeda Jemal Usa and Caique C. Oliveira and Varinder Pal and Suman Sarkar and Gebisa Bekele Feyisa and Moumita Kotal and Emmanuel Femi Olu and Pedro A. S. Autreto and Temesgen Debelo Desissa and Chandra Sekhar Tiwary},

doi = {10.1039/d6cp01536k},

issn = {1463-9084},

year  = {2026},

date = {2026-08-03},

urldate = {2026-00-00},

journal = {Phys. Chem. Chem. Phys.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {With the increase in the complexity of materials used in various sophisticated electronic devices, recycling of e-waste is increasingly challenging. In the present study, we have converted thermoelectric (TE) waste into a functional hydrogen evolution reaction (HER) electrocatalyst by considering a circular-economy and low-carbon approach. The as-received TE waste was processed through ball milling (TE waste-BM) and melting-casting (TE waste-M) routes. Morphological and structural evaluations revealed that the formation of a BiSbTe3/ZnTe heterostructure in TE-waste-M promotes HE efficiency when compared to the presence of a Bi2Te3/BiSbTe3 heterostructure (TE-waste-BM). TE waste-M exhibited lower overpotential and a smaller Tafel slope than TE waste-BM and stable operation for 18 h with negligible current decay, attributed to the accelerated charge transfer, fast water dissociation steps and rapid hydrogen adsorption in TE waste-M, originating from the presence of a BiSbTe3/ZnTe heterostructure and defect-enriched interfaces. First-principles calculations based on density functional theory (DFT) revealed that the strengthened bonding states of the heterostructures near the Fermi level aid in enhancing the HER activity of the BiSbTe3/ZnTe heterostructure. This work simultaneously integrates waste management with green hydrogen production by offering an economically viable, scalable and low-carbon approach to HER catalysts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kumar2026,

title = {IoT-integrated rGO@Ti _3 C _2 T _ textitx  MXene-based ammonia sensors: a DFT mechanistic insight for real-time monitoring},

author = {Sumit Kumar and Juan Gomez Quispe and Vikas Pandey and Saswata Goswami and Jai Mishra and Mubashir Mushtaq Ganaie and Pedro Alves Silva Autreto and Chandra Sekhar Tiwary and Mahesh Kumar},

doi = {10.1039/d6nr01875k},

issn = {2040-3372},

year  = {2026},

date = {2026-07-02},

journal = {Nanoscale},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p> 

 Portable and reliable ammonia sensors are essential for environmental monitoring, human health protection, and industrial safety, enabling detection of NH 

 <jats:sub>3</jats:sub> 

 leakage and exposure under stringent process-control conditions. 

 </jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Yadav2026,

title = {A Defect-Engineered High-Entropy Alloy (Al–Cu–Fe–Ni–Ti) Unlocks Enhanced Hydrogen Evolution Performance},

author = {Yogesh Kumar Yadav and Moumita Kotal and Caique C. Oliveira and Guilherme Dariani and Chandra Sekhar Tiwary and Pedro Alves Silva Autreto and Mohammad Abu Shaz and Nilay Krishna Mukhopadhyay and Thakur Prasad Yadav},

doi = {10.1021/acsaem.6c00060},

issn = {2574-0962},

year  = {2026},

date = {2026-03-16},

urldate = {2026-04-13},

journal = {ACS Appl. Energy Mater.},

volume = {9},

number = {7},

pages = {4052–4064},

publisher = {American Chemical Society (ACS)},

abstract = {High-entropy alloys (HEAs), known for their inherent compositional flexibility, tunable electronic structure, and excellent structural stability, have emerged as promising alternatives to noble-metal electrocatalysts. Nevertheless, their catalytic performance toward the alkaline hydrogen evolution reaction (HER) is often limited by insufficient active site exposure and suboptimal electronic modulation. Herein, we introduce a defect-engineering strategy to unlock the intrinsic catalytic activity of a non-noble Al–Cu–Fe–Ni–Ti HEA. A systematic comparison between high-energy mechanically alloyed and induction-melted HEAs reveals that synthesis-driven structural characteristics critically influence the HER activity. The mechanically alloyed HEA (HEA-1) exhibits a defect-rich microstructure, an enlarged electrochemical surface area (∼9.1 cm2 compared to 8.36 cm2 for HEA-2), and accelerated charge-transfer kinetics, resulting in enhanced HER performance with an onset potential of 230 mV, an overpotential of 301 mV at 10 mA cm–2, a Tafel slope of 130 mV dec–1, and prolonged stability even at a current density of 19.5 mA cm–2, thereby outperforming the melted counterpart (HEA-2). Density functional theory (DFT) calculations further suggest that Ni/Cu-coordinated sites and local atomic clustering are responsible for optimizing hydrogen binding. Collectively, the findings highlight the prospect of mechanically alloyed Al–Cu–Fe–Ni–Ti HEAs as robust and effective catalysts for electrocatalytic hydrogen evolution reaction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mitra2026,

title = {Size-dependent two-photon absorption and ultralow optical-limiting response in atomically-thin rhodonite},

author = {Dipanwita Mitra and Caique Campos Oliveira and Alexey Kartsev and Riya Sadhukhan and Jayanta Kumar Sarkar and Alexander A. Safronov and Dipak Kumar Goswami and Gelu Costin and Pedro Alves Silva Autreto and Chandra Sekhar Tiwary and Prasanta Kumar Datta},

doi = {10.1039/d5nr03776j},

issn = {2040-3372},

year  = {2026},

date = {2026-02-11},

urldate = {2026-03-18},

journal = {Nanoscale},

volume = {18},

number = {10},

pages = {5482–5495},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>2D rhodonite shows strong size-dependent NLO behavior, with enhanced 2PA and an ultralow OL threshold. Dimensional reduction strengthens orbital transitions, making it a promising material for next-generation photonic technologies.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GomezQuispe2026,

title = {Chirality-Driven Electronic, Mechanical, and Hydrogen Adsorption Properties of Dodecanophene Nanotubes},

author = {Juan Rafael Gomez Quispe and Fernando Guido Ordinola Sanchez and R. M. Guzmán-Arellano and Chachi Rojas-Ayala and Pedro Alves Silva Autreto},

doi = {10.1021/acsomega.5c07529},

issn = {2470-1343},

year  = {2026},

date = {2026-01-22},

urldate = {2026-01-22},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {We report a detailed theoretical investigation into the electronic, mechanical, and hydrogen adsorption behaviors of zigzag dodecanophene nanotubes (Dode-NTs) with chiralities (n,0) and (0,n). Using density functional theory (DFT) and classical reactive molecular dynamics (MD) simulations, we demonstrate that chirality and curvature strongly modulate the physical behavior of these nanotubes. The Dode-NTs (n,0) maintain a robust metallic character even under uniaxial strain, whereas Dode-NTs (0,n) with odd chiral indices exhibit a tunable semiconducting behavior, with frontier orbitals spatially separated along transverse and longitudinal directions. Mechanically, Dode-NTs (n,0) exhibit higher stiffness and tensile strength, confirmed by both DFT and MD, while Dode-NTs (0,n) show a more ductile response with distributed strain accommodation. These features highlight a pronounced mechanical anisotropy. The hydrogen adsorption studies reveal that the Dode-NTs (n,0), particularly at a specific adsorption site and at larger diameters, exhibit adsorption free energy values near the catalytic optimum for the hydrogen evolution reaction (HER). In contrast, Dode-NTs (0,n) present lower reactivity and weaker site selectivity. MD results confirm a more efficient surface functionalization for the Dode-NTs (n,0) configuration under elevated temperatures. These findings highlight that Dode-NTs, especially those with (n,0) chirality, are highly tunable nanostructures with potential applications in catalysis, hydrogen storage, nanoelectronics, and nanomechanical systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rajeev2026,

title = {Scalable and Sustainable Growth of Bronze Telluride for Thermoelectric Energy Harvesting},

author = {Karthik Rajeev and Abhijith MB and Juan Gomez Quispe and Varinder Pal and Manas Paliwal and Ajit K Roy and Pedro Alves Da Silva Autreto and Sreeram Punathil Raman and Pulickel M. Ajayan and Chandra Sekhar Tiwary},

doi = {10.1002/adsu.202501362},

issn = {2366-7486},

year  = {2026},

date = {2026-01-18},

journal = {Advanced Sustainable Systems},

volume = {10},

number = {1},

publisher = {Wiley},

abstract = {<jats:title>ABSTRACT</jats:title> 

 <jats:p> 

 With the growing demand for sustainable and decentralized energy solutions, thermoelectric energy harvesting has emerged as a promising technology for directly converting waste heat into electricity through solid‐state, environmentally friendly means. Among copper chalcogenides, Cu 

 <jats:sub>2</jats:sub> 

 Te is a notable p‐type material due to its degenerate semiconducting nature and low thermal conductivity. In this study, we present a sustainable synthesis strategy for Sn‐doped Cu 

 <jats:sub>2</jats:sub> 

 Te referred to as bronze telluride (BT) via a chemical vapor deposition (CVD)‐assisted tellurization process using pre‐alloyed Cu–Sn (bronze) powder. The resulting BT exhibited an enhanced thermoelectric figure of merit (ZT) of ∼1 at 500 K. To assess practical applicability, BT is integrated with n‐type galena (PbS) in a cascaded p–n thermoelectric module, which generated 2.8 mV across a temperature gradient of 33 K, demonstrating its potential for medium‐ to high‐temperature waste heat recovery. Furthermore, thermodynamic calculations and density functional theory (DFT) simulations provided insights into the formation mechanism of Cu 

 <jats:sub>2</jats:sub> 

 Te and the thermoelectric behaviour of BT. This work introduces an efficient, scalable, and environmentally responsible pathway for developing copper‐based thermoelectric materials using industrially relevant precursors. 

 </jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2025c,

title = {Strain-Engineered Jacutingaite Analogs as Efficient 2D Catalysts for Hydrogen Evolution Reactions},

author = {Caique C. Oliveira and Pedro A. S. Autreto},

doi = {10.1021/acsomega.5c09065},

issn = {2470-1343},

year  = {2025},

date = {2025-11-28},

urldate = {2025-11-28},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {The catalytic properties of Pt2XSe3 (X = Hg, Zn) for Hydrogen Evolution Reactions (HER) have been investigated based on state-of-the-art ab initio simulations. Our findings indicate that the late transition metal sites (Hg and Zn) demonstrate superior activity for HER under acidic conditions. Moreover, lattice stretching or compression can significantly influence the H binding energy, achieving near-thermoneutral adsorption at a 3% compressive strain. This effect is attributed to the alterations in the d-band centers of late transition metal (X) sites and changes in the bonding strength, demonstrated by the changes in the integrated Crystal Orbital Hamilton Population (ICOHP). Furthermore, charge difference analysis reveals how charge accumulation between the X and Pt atoms changes as the structure is stretched (tensile strain), weakening the interactions with the H adsorbate due to the increased electrostatic repulsion. Our contribution explores strain engineering as an effective approach to tailor the catalytic activity of 2D materials for HER by providing insights into the role of mechanical manipulation in altering electronic properties and boosting catalytic performance.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Chattopadhyay2025,

title = {Exploring Sustainable Hydrogen Production from Alkaline Fresh and Seawater Using Natural Ore Derived 2D Bi_2S_3},

author = {Shreyasi Chattopadhyay and Caique Campos Oliveira and Rajarshi Bhar and Dhiman Banik and Tymofii S. Pieshkov and Anand B. Puthirath and Atin Pramanik and P R Sreeram and Sreehari K Saju and Gelu Costin and Robert Vajtai and Brajesh K Dubey and Krishanu Biswas and Pedro Alves Silva Autreto and Chandra Sekhar Tiwary and Pulickel M. Ajayan},

doi = {10.1002/smll.202509283},

issn = {1613-6829},

year  = {2025},

date = {2025-10-07},

urldate = {2025-10-07},

journal = {Small},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>Water electrolysis for hydrogen, though widely studied, presents exciting opportunities for improvement beyond conventional energy and cost‐intensive catalysts. Natural ores, being abundant and readily available, hold immense promise as sustainable sources of alternative energy materials. Here, this method offers a simple and low‐cost route, not only to make 2D materials but also to develop electrocatalysts from earth‐abundant ores. Synthesis of 2D Bi<jats:sub>2</jats:sub>S<jats:sub>3</jats:sub> is demonstrated via Liquid phase exfoliation (LPE) of the naturally abundant bismuthinite ore. Sustainability of such 2D Bi<jats:sub>2</jats:sub>S<jats:sub>3</jats:sub> is explored for hydrogen evolution reaction (HER) from alkaline fresh and simulated seawater. The exfoliated Bi<jats:sub>2</jats:sub>S<jats:sub>3</jats:sub> exhibits an overpotential of 693 and 678 mV at 10 mA cm<jats:sup>‐</jats:sup><jats:sup>2</jats:sup> in alkaline fresh and simulated seawater with a durability up to 40 h. From Density Functional Theory (DFT) based First‐principles calculations, sulfur sites are found to bind H‐intermediates strongly in comparison with bismuth sites. Sustainability is further investigated by life cycle calculation. A lower carbon footprint of the 2D Bi<jats:sub>2</jats:sub>S<jats:sub>3</jats:sub> catalyst is observed under both alkaline fresh (21.13 kg CO<jats:sub>2</jats:sub>eq kg<jats:sup>−1</jats:sup> H<jats:sub>2</jats:sub>) and simulated seawater (15.56 kg <jats:sub>CO2eq</jats:sub> kg<jats:sup>−1</jats:sup> H<jats:sub>2</jats:sub>). This work extends a sustainable strategy to utilize earth‐abundant natural source for fabricating efficient and durable HER electrocatalysts for future fuel.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ipaves2025,

title = {Metal-Free Doping Strategies in Two-Dimensional Carbon Nitride C_4N_2 for Enhanced Hydrogen Evolution Catalysis},

author = {Bruno Ipaves and João F. Justo and James M. Almeida and Lucy V. C. Assali and Pedro Alves Silva Autreto},

doi = {10.1021/acsomega.5c05773},

issn = {2470-1343},

year  = {2025},

date = {2025-09-16},

urldate = {2025-09-16},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {This study investigates the structural, electronic, and catalytic properties of pristine and doped C4N2 nanosheets as potential catalysts for the hydrogen evolution reaction (HER). The pristine C36N18 nanosheets exhibit limited HER activity, primarily due to high positive Gibbs free energies (>2.2 eV). We explored doping it with B, Si, or P atoms at the nitrogen site to enhance catalytic performance. Among these systems, B-doped C36N17 nanosheets exhibit the most promising catalytic activity, with a Gibbs free energy close to zero (≈−0.2 eV), indicating efficient hydrogen adsorption. Band structure, projected density of states (PDOS), charge density, and Bader charge analyses reveal significant changes in the electronic environment due to doping. Although stacking configurations (AA′A″ and ABC) have a minimal effect on catalytic performance, doping, particularly with B, substantially alters the electronic structure, thus optimizing hydrogen adsorption and facilitating an efficient hydrogen evolution reaction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sengupta2025,

title = {Sustainable WO_3/rGO Nanocomposite Anode for Room and High‐Temperature Sodium‐Ion Storage},

author = {Shilpi Sengupta and Atin Pramanik and Caique Campos Oliveira and Juan Gomez Quispe and Tymofii S. Pieshkov and Mingrui Xu and Tanguy Terlier and Pedro Alves Silva Autreto and Pulickel M. Ajayan and Manab Kundu},

doi = {10.1002/smll.202505608},

issn = {1613-6829},

year  = {2025},

date = {2025-08-20},

journal = {Small},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>The synthesis, structure, morphology, and electrochemical properties of tungsten trioxide (WO<jats:sub>3</jats:sub>) and reduced graphene oxide (rGO) nanocomposites (WO<jats:sub>3</jats:sub>/rGO) are investigated for their potential as anode materials in sodium‐ion batteries (NIBs). Electrochemical analyses revealed that WO<jats:sub>3</jats:sub>/rGO outperformed bare WO<jats:sub>3</jats:sub>, demonstrating stable cycling, high‐rate capability, and enhanced performance. The composite delivered initial discharge/charge capacities of ≈285/350 mAh g<jats:sup>−1</jats:sup> with an initial Coulombic efficiency of ≈81%, stabilizing at ≈285 mAh g<jats:sup>−1</jats:sup> after 150 cycles. It exhibited a remarkable rate retention of ≈49% at 2000 mA g<jats:sup>−1</jats:sup> and exceptional cycling stability over 600 cycles. High‐temperature testing improved ionic conductivity and stability, maintaining ≈99% Coulombic efficiency across all conditions. Further, the high‐temperature (70 °C) cycling stability of a cell is evaluated at 100 mA g<jats:sup>1</jats:sup> for 250 cycles, where, after initial stabilization, it maintained consistent performance with ≈180 mAh g<jats:sup>1</jats:sup> reversible capacity and ≈100% Coulombic efficiency. Density Functional Theory (DFT) calculations are carried out to investigate the electronic structure, sodium storage, and ion mobility, showing that rGO incorporation lowers the Na diffusion energy barriers, contributing to the higher Coulombic efficiency and reversibility. These results highlight the potential of WO<jats:sub>3</jats:sub>/rGO nanocomposites as efficient, durable anode materials for next‐generation NIBs under diverse operating conditions.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Buzelli2025,

title = {Machine learning-based analysis of electronic properties as predictors of anticholinesterase activity in chalcone derivatives},

author = {Thiago Buzelli and Bruno Ipaves and Felipe Gollino and Wanda Pereira Almeida and Douglas Soares Galvão and Pedro Alves Silva Autreto},

doi = {10.1016/j.comptc.2025.115268},

issn = {2210-271X},

year  = {2025},

date = {2025-07-01},

journal = {Computational and Theoretical Chemistry},

volume = {1249},

publisher = {Elsevier BV},

abstract = {In this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While this correlation has been effectively explored in previous studies, we employed a more advanced approach: machine learning. We analyzed a set of 22 molecules sharing a similar chalcone skeleton, categorizing them into two groups based on their IC50 indices: high and low activity. Using the open-source software Orca, we calculated the geometries and electronic structures of these molecules. Over a hundred parameters were extracted, including Mulliken and Lowdin electronic populations, molecular orbital energies, and Mayer’s free valences, forming the foundation for machine learning features. Through our analysis, we developed models capable of distinguishing between the two groups. Notably, the most informative descriptor relied solely on electronic populations and orbital energies. Identifying computationally relevant properties for biological activity enhances drug development efficiency, saving time and resources.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kumar2025,

title = {AlMnPdPtAu Quasicrystal Modulated Carbon Nanotubes for H_2 Sensors: Experimental and DFT Computational Analysis},

author = {Sumit Kumar and Anyesha Chakraborty and Juan Rafael Gomez Quispe and Rahul Mitra and Suraj Barala and Pedro Alves Da Silva Autreto and Chandra Sekhar Tiwary and Krishanu Biswas and Mahesh Kumar},

doi = {10.1021/acsami.5c00924},

issn = {1944-8252},

year  = {2025},

date = {2025-04-01},

urldate = {2025-04-09},

journal = {ACS Appl. Mater. Interfaces},

volume = {17},

number = {14},

pages = {21670–21681},

publisher = {American Chemical Society (ACS)},

abstract = {Hydrogen (H2) sensors are crucial for safety in H2 storage and fuel cell systems. AlMnPdPtAu high-entropy alloy (HEA) quasicrystal nanosheets with high surface area, tunable electronic structure, and atomic disorder exhibit enhanced H2 adsorption and sensor response. This work demonstrates highly sensitive and selective H2 sensors developed by a low-cost screen printing method using the AlMnPdPtAu quasicrystal and CNTs. The sensor demonstrates high sensitivity with a relative response of 103% (1 ppm) to 130.4% (100 ppm) and rapid dynamics (τres = 19 s, τrec = 81 s at 100 ppm of H2) at room temperature. Structural analysis by high-resolution transmission electron microscopy, X-ray diffraction, and Fourier transform infrared spectroscopy confirmed the interface formation between the AlMnPdPtAu HEA quasicrystal and CNTs. Raman spectroscopy revealed structural and electronic interactions within the composite, while X-ray photoelectron spectroscopy identified chemical states and surface interactions at the AlMnPdPtAu QC@CNT interface. The density functional theory study highlighted dissociative H2 adsorption modes and spillover effects at the QC@CNT interface, where H atoms bond with Mn atoms in the quasicrystal, facilitating H atom migration and stabilization. The adsorption energy and Bader charge transfer values are calculated to determine the binding strength of the H atom to the sensing material and the extent of electronic interaction, influencing sensitivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rajeev2025,

title = {Enhanced Non‐Invasive Radio Frequency Heating Using 2D Pyrite (Pyritene)},

author = {Karthik Rajeev and Bruno Ipaves and Caique Campos Oliveira and Sreeram Punathil Raman and Swastik Kar and Douglas S Galvao and Pedro A. S. Autreto and Chandra Sekhar Tiwary},

url = {https://onlinelibrary.wiley.com/doi/10.1002/smtd.202402066},

doi = {10.1002/smtd.202402066},

issn = {2366-9608},

year  = {2025},

date = {2025-02-05},

urldate = {2025-02-05},

journal = {Small Methods},

publisher = {Wiley},

abstract = {Radiofrequency (RF) heating is a new, less invasive alternative to invasive heating methods that use nanoparticles for tumour therapy. But pinpoint local heating is still hard. Molecular interactions form a hybrid structure with unique electrical characteristics that enable RF heating in this work, which explores RF heating in a biological cell (yeast)‐2D FeS2 system. Substantial processes have been uncovered via experimental investigations and density functional theory (DFT) computations. At 3 W and 50 MHz, RF heating reaches 54°C in 40 s, which is enough to kill yeast cells, while current‐voltage measurements reveal ionic diode‐like properties. Interactions between yeast lipid molecules and 2D FeSk, as shown by density‐functional theory calculations, cause an imbalance in the distribution of charges and the creation of polar, conductive channels. Insights into biological heating applications based on radio frequency (RF) technology are offered by this work, which lays forth a framework for investigating 2D material‐biomolecule interactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GomezQuispe2024,

title = {TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations},

author = {Juan Gomez Quispe and Bruno Ipaves and Douglas Soares Galvao and Pedro A. S. Autreto},

url = {https://pubs.acs.org/doi/10.1021/acsomega.4c06252},

doi = {10.1021/acsomega.4c06252},

issn = {2470-1343},

year  = {2024},

date = {2024-09-03},

urldate = {2024-09-03},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIBs), was investigated through density functional theory calculations. The results indicate that Li-atom adsorption is moderate (around 0.70 eV), allowing for easy desorption. Moreover, energy barriers (0.08–0.20 eV), diffusion coefficient (>6 × 10–6 cm2/s), and open circuit voltage (0.29 V) calculations show rapid Li atom diffusion on the TPDH-gr surface, stable intercalation of lithium atoms, and good performance during the charge and discharge cycles of the LIB. These findings, combined with the intrinsic metallic nature of TPDH-gr, indicate that this new 2D carbon allotrope is a promising candidate for use as an anodic LIB material.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.langmuir.4c01549,

title = {Ultralow Detection of Mancozeb Using Two-Dimensional Cobalt Telluride (CoTe2)},

author = {Surbhi Slathia and Bruno Ipaves and Caique Campos Oliveira and Solomon Demiss Negedu and Suman Sarkar and Pedro A. S. Autreto and Chandra Sekhar Tiwary},

url = {https://doi.org/10.1021/acs.langmuir.4c01549},

doi = {10.1021/acs.langmuir.4c01549},

year  = {2024},

date = {2024-07-15},

journal = {Langmuir},

volume = {0},

number = {0},

pages = {null},

abstract = {Pesticides are crucial in modern agriculture because they reduce pests and boost yield, but they also represent major risks to human health and the environment; therefore, it is important to monitor their presence in food. Reliable and precise detection techniques are possible ways to address this issue. In this work, we utilize atomically thin (two-dimensional) cobalt telluride (CoTe2) with a high surface area and charge as a template material to detect mancozeb using spectroscopic and electrochemical techniques. When mancozeb (MNZ) molecules interact with 2D CoTe2, spectroscopic analyses reveal distinctive spectral shifts that clarify the underlying chemical interactions and binding mechanisms. Furthermore, CoTe2’s electroactive sites and their manipulation for improved sensitivity and selectivity toward certain MNZ molecules are investigated by electrochemical studies. The CoTe2/GCE electrode exhibits enhanced electrochemical activity toward the electrooxidation of MNZ. The developed sensing electrode shows a linear range from 0.184 mM to 18.48 μM and a limit of detection of about 0.18 μM. In addition, we employ density functional theory (DFT) first-principles calculations to validate the experimental findings and comprehend the mechanism behind the interaction between CoTe2 and MNZ molecules. The study highlights the effectiveness of 2D CoTe2 as a dual-mode sensing platform for qualitative and quantitative assessment of MNZ pollutants, demonstrated by the integration of electrochemistry and spectroscopy and the critical role that 2D CoTe2-based sensors can play in accurate and efficient pesticide detection, which is required for agricultural safety protocols and environmental monitoring.},

note = {PMID: 39007738},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acsaenm.4c00321,

title = {Subpicomolar Dopamine Detection Using Two-Dimensional Cobalt Telluride},

author = {Anyesha Chakraborty and Bruno Ipaves and Caique Campos Oliveira and Solomon Demiss Negedu and Suman Sarkar and Basudev Lahiri and Pedro A. S. Autreto and Chandra Sekhar Tiwary},

url = {https://doi.org/10.1021/acsaenm.4c00321},

doi = {10.1021/acsaenm.4c00321},

year  = {2024},

date = {2024-07-11},

journal = {ACS Applied Engineering Materials},

volume = {0},

number = {0},

pages = {null},

abstract = {To address the challenges associated with ultrasensitive dopamine sensing for regular health monitoring, here we developed a flexible sensor using two-dimensional cobalt telluride (2D CoTe2). The 2D-CoTe2-coated glassy carbon electrode sensor shows a limit of detection (LoD) of 0.21 pM measured by differential pulse voltammetry (DPV) in 0.1 M phosphate buffer solution (PBS). The assessment of selectivity, repeatability, and reproducibility has been conducted, to enquire about the efficiency of the sensor. The durability of the sensor has been verified for a duration of one month, demonstrating a minimal loss of 16% after a period of one month. The interaction of the 2D CoTe2 and dopamine has been investigated thoroughly by chemical fingerprints using Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, and Raman imaging, and the adsorption of dopamine on 2D CoTe2 has been confirmed by the theoretical calculations calculating the binding energy, differential charge densities, and projected density of states (pDOS). Additionally, a flexible paper-based sensor using 2D CoTe2 has been successfully fabricated and employed for real-time dopamine detection from artificial sweat, which achieved a LoD of 0.22 pM.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sengupta2024,

title = {Deciphering Sodium‐Ion Storage: 2D‐Sulfide versus Oxide Through Experimental and Computational Analyses},

author = {Shilpi Sengupta and Atin Pramanik and Caique Campos Oliveira and Shreyasi Chattopadhyay and Tymofii Pieshkov and Pedro A. S. Autreto and Pulickel M. Ajayan and Manab Kundu},

doi = {10.1002/smll.202403321},

issn = {1613-6829},

year  = {2024},

date = {2024-06-05},

urldate = {2024-06-05},

journal = {Small},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>Transition metal derivatives exhibit high theoretical capacity, making them promising anode materials for sodium‐ion batteries. Sulfides, known for their superior electrical conductivity compared to oxides, enhance charge transfer, leading to improved electrochemical performance. Here, a hierarchical WS<jats:sub>2</jats:sub> micro‐flower is synthesized by thermal sulfurization of WO<jats:sub>3</jats:sub>. Comprising interconnected thin nanosheets, this structure offers increased surface area, facilitating extensive internal surfaces for electrochemical redox reactions. The WS<jats:sub>2</jats:sub> micro‐flower demonstrates a specific capacity of ≈334 mAh g<jats:sup>−1</jats:sup> at 15 mA g<jats:sup>−1</jats:sup>, nearly three times higher than its oxide counterpart. Further, it shows very stable performance as a high‐temperature (65 °C) anode with ≈180 mAh g<jats:sup>−1</jats:sup> reversible capacity at 100 mA g<jats:sup>−1</jats:sup> current rate. Post‐cycling analysis confirms unchanged morphology, highlighting the structural stability and robustness of WS<jats:sub>2</jats:sub>. DFT calculations show that the electronic bandgap in both WS<jats:sub>2</jats:sub> and WO<jats:sub>3</jats:sub> increases when going from the bulk to monolayers. Na adsorption calculations show that Na atoms bind strongly in WO<jats:sub>3</jats:sub> with a higher energy diffusion barrier when compared to WS<jats:sub>2</jats:sub>, corroborating the experimental findings. This study presents a significant insight into electrode material selection for sodium‐ion storage applications.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Khatun2024,

title = {Solid State Reaction Epitaxy, A New Approach for Synthesizing Van der Waals heterolayers: The Case of Mn and Cr on Bi_2Se_3},

author = {Salma Khatun and Onyedikachi Alanwoko and Vimukthi Pathirage and Caique C. Oliveira and Raphael M. Tromer and Pedro A. S. Autreto and Douglas S. Galvao and Matthias Batzill},

doi = {10.1002/adfm.202315112},

issn = {1616-3028},

year  = {2024},

date = {2024-03-12},

urldate = {2024-03-12},

journal = {Adv Funct Materials},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>Van der Waals (vdW) heterostructures that pair materials with diverse properties enable various quantum phenomena. However, the direct growth of vdW heterostructures is challenging. Modification of the surface layer of quantum materials to introduce new properties is an alternative process akin to solid state reaction. Here, vapor deposited transition metals (TMs), Cr and Mn, are reacted with Bi<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> with the goal to transform the surface layer to XBi<jats:sub>2</jats:sub>Se<jats:sub>4</jats:sub> (X = Cr, Mn). Experiments and ab initio MD simulations demonstrate that the TMs have a high selenium affinity driving Se diffusion toward the TM. For monolayer Cr, the surface Bi<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> is reduced to Bi<jats:sub>2</jats:sub>‐layer and a stable (pseudo) 2D Cr<jats:sub>1+δ</jats:sub>Se<jats:sub>2</jats:sub> layer is formed. In contrast, monolayer Mn can transform upon mild annealing into MnBi<jats:sub>2</jats:sub>Se<jats:sub>4</jats:sub>. This phase only forms for a precise amount of initial Mn deposition. Sub‐monolayer amounts dissolve into the bulk, and multilayers form stable MnSe adlayers. This study highlights the delicate energy balance between adlayers and desired surface modified layers that governs the interface reactions and that the formation of stable adlayers can prevent the reaction with the substrate. The success of obtaining MnBi<jats:sub>2</jats:sub>Se<jats:sub>4</jats:sub> points toward an approach for the engineering of other multicomponent vdW materials by surface reactions.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{LUCCHETTI2024108461,

title = {Cerium doped graphene-based materials towards oxygen reduction reaction catalysis},

author = {Lanna E. B. Lucchetti and Pedro A. S. Autreto and Mauro C. Santos and James M. Almeida},

url = {https://www.sciencedirect.com/science/article/pii/S2352492824004410},

doi = {https://doi.org/10.1016/j.mtcomm.2024.108461},

issn = {2352-4928},

year  = {2024},

date = {2024-02-26},

urldate = {2024-02-26},

journal = {Materials Today Communications},

volume = {38},

pages = {108461},

abstract = {With the global transition towards cleaner energy and sustainable processes, the demand for efficient catalysts, especially for the oxygen reduction reaction, has gained attention from the scientific community. This research work investigates cerium-doped graphene-based materials as catalysts for this process with density functional theory calculations. The electrochemical performance of Ce-doped graphene was assessed within the computation hydrogen electrode framework. Our findings reveal that Ce doping, especially when synergized with an oxygen atom, shows improved catalytic activity and selectivity. For instance, Ce doping in combination with an oxygen atom, located near a border, can be selective for the 2-electron pathway. Overall, the combination of Ce doping with structural defects and oxygenated functions lowers the reaction free energies for the oxygen reduction compared to pure graphene, and consequently, might improve the catalytic activity. This research sheds light from a computational perspective on Ce-doped carbon materials as a sustainable alternative to traditional costly metal-based catalysts, offering promising prospects for green energy technologies and electrochemical applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{TRENCH2024141456,

title = {Hydrogen peroxide electrogeneration from O2 electroreduction: A review focusing on carbon electrocatalysts and environmental applications},

author = {Aline B. Trench and Caio Machado Fernandes and João Paulo C. Moura and Lanna E. B. Lucchetti and Thays S. Lima and Vanessa S. Antonin and James M. Almeida and Pedro A. S. Autreto and Irma Robles and Artur J. Motheo and Marcos R. V. Lanza and Mauro C. Santos},

url = {https://www.sciencedirect.com/science/article/pii/S0045653524003497},

doi = {https://doi.org/10.1016/j.chemosphere.2024.141456},

issn = {0045-6535},

year  = {2024},

date = {2024-02-15},

urldate = {2024-01-01},

journal = {Chemosphere},

pages = {141456},

abstract = {Hydrogen peroxide (H2O2) stands as one of the foremost utilized oxidizing agents in modern times. The established method for its production involves the intricate and costly anthraquinone process. However, a promising alternative pathway is the electrochemical hydrogen peroxide production, accomplished through the oxygen reduction reaction via a 2-electron pathway. This method not only simplifies the production process but also upholds environmental sustainability, especially when compared to the conventional anthraquinone method. In this review paper, recent works from the literature focusing on the 2-electron oxygen reduction reaction promoted by carbon electrocatalysts are summarized. The practical applications of these materials in the treatment of effluents contaminated with different pollutants (drugs, dyes, pesticides, and herbicides) are presented. Water treatment aiming to address these issues can be achieved through advanced oxidation electrochemical processes such as electro-Fenton, solar-electro-Fenton, and photo-electro-Fenton. These processes are discussed in detail in this work and the possible radicals that degrade the pollutants in each case are highlighted. The review broadens its scope to encompass contemporary computational simulations focused on the 2-electron oxygen reduction reaction, employing different models to describe carbon-based electrocatalysts. Finally, perspectives and future challenges in the area of carbon-based electrocatalysts for H2O2 electrogeneration are discussed. This review paper presents a forward-oriented viewpoint of present innovations and pragmatic implementations, delineating forthcoming challenges and prospects of this ever-evolving field.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mahapatra2023,

title = {Paramagnetic two-dimensional silicon-oxide from natural silicates},

author = {Preeti Lata Mahapatra and Caique Campos Oliveira and Gelu Costin and Suman Sarkar and Pedro A. S. Autreto and Chandra Sekhar Tiwary},

url = {https://iopscience.iop.org/article/10.1088/2053-1583/ad10b9/meta},

doi = {10.1088/2053-1583/ad10b9},

issn = {2053-1583},

year  = {2023},

date = {2023-12-12},

urldate = {2024-01-01},

journal = {2D Mater.},

volume = {11},

number = {1},

publisher = {IOP Publishing},

abstract = {<jats:title>Abstract</jats:title> 

 <jats:p>Silicon dioxide’s potential for having magnetic properties is fascinating, as combining its electronic capabilities with magnetic response seems promising for spintronics. In this work, the mechanisms that drive the change from diamagnetic behavior in pure silicates like SiO<jats:sub>2</jats:sub> to paramagnetic behavior in transition metal-doped silicates like Rhodonite silicate (CaMn<jats:sub>3</jats:sub>Mn(Si<jats:sub>5</jats:sub>O<jats:sub>15</jats:sub>)) are explored. This naturally occurring Rhodonite (R)-silicate was thinned down while retaining its magnetic properties by liquid-phase scalable exfoliation. Exfoliating R-silicate into the two-dimensional (2D) structure by LPE increases magnetic coercivity, and the internal resistance to demagnetization (ΔHc) up to ∼23.95 Oe compared to 7.08 Oe for its bulk phase. DFT spin-polarized calculations corroborate those findings and explain that the origin of the magnetic moment comes mainly from the Mn in the doped 2D silicate due to the asymmetrical components of the Mn d and Si p states in the valence band. This result is further illustrated by the spin component differential charge densities showing that Mn and Si atoms display a residual up spin charge. Rhodonite’s unusual magnetic behavior has considerable potential for spintronics, data storage, and sensing technologies. Understanding the complex relationships between the structural, magnetic, and electronic properties of silicates is essential for developing new materials and composites as well as for driving future research.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MOURA2024112558,

title = {Ballistic properties of highly stretchable graphene kirigami pyramid},

author = {Alirio Moura and Bruno Ipaves and Douglas S. Galvao and Pedro A. S. Autreto},

url = {https://www.sciencedirect.com/science/article/pii/S0927025623005529},

doi = {https://doi.org/10.1016/j.commatsci.2023.112558},

issn = {0927-0256},

year  = {2023},

date = {2023-11-30},

urldate = {2024-01-01},

journal = {Computational Materials Science},

volume = {232},

pages = {112558},

abstract = {Graphene kirigamis, characterized by patterned cuts, can enhance some of the graphene’s mechanical and electronic properties. In this work, we report the first study of the mechanical and ballistic behavior of single and multi- layered graphene kirigami pyramid (GKP). We have carried out fully atomistic reactive molecular dynamics simulations. The GKP structures exhibit a large kinetic energy absorption capability due to their topology, which creates multi-step dissipation mechanisms that block crack propagation. Our results demonstrate that even having significantly less mass, GKP can outperform graphene structures of similar dimensions in terms of absorbing kinetic energy capabilities.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DeSousa2023,

title = {Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation},

author = {J M De Sousa and L D Machado and C F Woellner and M Medina and Pedro A. S. Autreto and D S Galvão},

doi = {10.1088/1361-648x/acd50b},

issn = {1361-648X},

year  = {2023},

date = {2023-08-23},

urldate = {2023-08-23},

journal = {J. Phys.: Condens. Matter},

volume = {35},

number = {33},

publisher = {IOP Publishing},

abstract = {<jats:title>Abstract</jats:title> 

 <jats:p>Boron nitride nanotube peapods (BNNT-peapod) are composed of linear chains of C<jats:sub>60</jats:sub> molecules encapsulated inside BNNTs, they were first synthesized in 2003. In this work, we investigated the mechanical response and fracture dynamics of BNNT-peapods under ultrasonic velocity impacts (from 1 km s<jats:sup>−1</jats:sup> up to 6 km s<jats:sup>−1</jats:sup>) against a solid target. We carried out fully atomistic reactive molecular dynamics simulations using a reactive force field. We have considered the case of horizontal and vertical shootings. Depending on the velocity values, we observed tube bending, tube fracture, and C<jats:sub>60</jats:sub> ejection. Furthermore, the nanotube unzips for horizontal impacts at certain speeds, forming bi-layer nanoribbons ‘incrusted’ with C<jats:sub>60</jats:sub> molecules. The methodology used here is applicable to other nanostructures. We hope it motivates other theoretical investigations on the behavior of nanostructures at ultrasonic velocity impacts and aid in interpreting future experimental results. It should be stressed that similar experiments and simulations were carried out on carbon nanotubes trying to obtain nanodiamonds. The present study expands these investigations to include BNNT.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Antonin2023,

title = {Sodium niobate microcubes decorated with ceria nanorods for hydrogen peroxide electrogeneration: An experimental and theoretical study},

author = {Vanessa S. Antonin and Lanna E. B. Lucchetti and Felipe M. Souza and Victor S. Pinheiro and João P. C. Moura and Aline B. Trench and James M. Almeida and Pedro A. S. Autreto and Marcos R. V. Lanza and Mauro C. Santos},

url = {https://www.sciencedirect.com/science/article/abs/pii/S092583882302666X},

doi = {10.1016/j.jallcom.2023.171363},

issn = {0925-8388},

year  = {2023},

date = {2023-07-21},

journal = {Journal of Alloys and Compounds},

volume = {965},

publisher = {Elsevier BV},

abstract = {The present work investigates the catalytic activity of NaNbO3 microcubes decorated with CeO2 nanorods on carbon (1 %, 3 %, 5 %, and 10 % w/w) for H2O2 electrogeneration. The crystalline phases and the morphology of the materials were identified with scanning electron microscopy, transmission electron microscopy, X‐ray diffraction and X-ray Photoelectronic spectroscopy. Contact angle measurements were performed to characterize the hydrophilicity of each material. The H2O2 electrogeneration was assessed by oxygen reduction reaction using the rotating ring-disk electrode technique. Electrochemical characterization results shown an enhancement on the H2O2 electrogeneration by NaNbO3 @CeO2/C-based materials compared to what was obtained with pure Vulcan XC72. The 1 % NaNbO3 @CeO2/C electrocatalyst presented the lower starting potential for the ORR and a 2.3 electron transfer, favoring the 2-electron mechanism and providing a higher H2O2 electrogeneration rate. Also, the enhancement of oxygen-containing functional groups showed the potential to comprehensively tune properties and optimize active sites and, consequently, increases the H2O2 electrogeneration. Density functional theory calculations indicated that NaNbO3 and CeO2 surfaces have a similar low theoretical overpotential for this reaction and that CeO2 improves the catalyst facilitating the electron transfer. These results indicate that NaNbO3 @CeO2/C-based electrocatalysts are promising materials for in situ H2O2 electrogeneration.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2023b,

title = {Optimized 2D nanostructures for catalysis of hydrogen evolution reactions},

author = {Caique Campos Oliveira and Pedro A. S. Autreto},

doi = {10.1557/s43580-023-00549-7},

issn = {2059-8521},

year  = {2023},

date = {2023-06-01},

journal = {MRS Advances},

volume = {8},

number = {6},

pages = {307–310},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lucchetti2023,

title = {Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions},

author = {Lanna E. B. Lucchetti and Pedro A. S. Autreto and James M. Almeida and Mauro C. Santos and Samira Siahrostami},

doi = {10.1039/d3re00027c},

issn = {2058-9883},

year  = {2023},

date = {2023-05-30},

journal = {React. Chem. Eng.},

volume = {8},

number = {6},

pages = {1285–1293},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>Different facets of ceria exhibit activities for the entire spectrum of oxygen electrochemistry.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2023,

title = {Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure},

author = {Caique C. Oliveira and Matheus Medina and Douglas S. Galvao and Pedro A. S. Autreto},

doi = {10.1039/d3cp00186e},

issn = {1463-9084},

year  = {2023},

date = {2023-05-10},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {18},

pages = {13088–13093},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>Fully atomistic molecular dynamics and density functional theory of hydrogenation process on 2D carbon allotrope: tetra-penta-deca-hexagonal graphene.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}