Publicações de Pedro Autreto

@article{doi:10.1021/acsomega.4c06252,

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://doi.org/10.1021/acsomega.4c06252},

doi = {10.1021/acsomega.4c06252},

year  = {2024},

date = {2024-09-03},

urldate = {2024-09-03},

journal = {ACS Omega},

volume = {0},

number = {0},

pages = {null},

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/acsaenm.4c00321,

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

author = {Anyesha Chakraborty and Bruno Ipaves and Caique Campos de 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{doi:10.1021/acs.jpcc.4c00175,

title = {Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene},

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

url = {https://doi.org/10.1021/acs.jpcc.4c00175},

doi = {10.1021/acs.jpcc.4c00175},

year  = {2024},

date = {2024-03-28},

urldate = {2024-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {128},

number = {15},

pages = {6206-6212},

abstract = {We have combined density functional theory calculations with the Boltzmann semiclassical transport theory to investigate the effect of selective hydrogenation on the thermoelectric properties of tetra-penta-decahexagonal graphene (TPDH-gr), a recently proposed new two-dimensional carbon allotrope. Our results show that the Seebeck coefficient is enhanced after hydrogenation. The conductivity along the x direction is increased almost eight times while being almost suppressed along the y direction. This behavior can be understood in terms of the electronic structure changes due to the appearance of a Dirac-like cone after selective hydrogenation. Consistent with the literature, the electronic contribution to the thermal conductivity displays the same qualitative behavior as the conductivity, as expected from the Wiedemann–Franz law. The increase in thermal conductivity with temperature limits the material’s power factor. The significant increases in the Seebeck coefficient and conductivity also contribute to the thermal conductivity increase. These results show that hydrogenation is an effective method to improve the TPDH-gr thermoelectric properties, and this carbon allotrope can be an effective material for thermoelectric applications.},

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_{2}Se_{3}},

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

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202315112},

doi = {10.1002/adfm.202315112},

issn = {1616-3028},

year  = {2024},

date = {2024-03-12},

urldate = {2024-07-00},

journal = {Adv Funct Materials},

volume = {34},

number = {28},

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. de 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 = {2024-02-23},

urldate = {2024-01-01},

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 = {Cerium, Density functional theory, Graphene, Oxygen reduction reaction},

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. de 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 = {2024-02-15},

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 = {Carbon materials, Environmental applications, Hydrogen peroxide, Oxygen reduction reaction, Theoretical simulations},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.chemmater.3c01593,

title = {Hydrogen Sulfide Gas Detection Using Two-Dimensional Rhodonite Silicate},

author = {Preeti Lata Mahapatra and Caique Campos de Oliveira and P. R. Sreeram and Sivaraj Kanneth Sivaraman and Suman Sarkar and Gelu Costin and Basudev Lahiri and 	Pedro A. S. Autreto and Chandra Sekhar Tiwary},

url = {https://doi.org/10.1021/acs.chemmater.3c01593},

doi = {10.1021/acs.chemmater.3c01593},

year  = {2023},

date = {2023-09-22},

urldate = {2023-09-22},

journal = {Chemistry of Materials},

abstract = {Hydrogen sulfide is a hazardous gas that is found in common industrial waste sources, including sewage and oil refineries; it is lethal at concentrations exceeding 100 ppm. Two-dimensional (2D) oxide materials with a high surface area and environmental stability can be utilized for ultralow concentration gas sensing (H2S gas). Here, we demonstrate the gas sensing properties of two-dimensional rhodonite silicate (R-silicate) extracted from natural mineral ore. 2D R-silicate shows high sensitivity of up to 0.2 ppm–1 and high selectivity toward H2S compared to CO2, ethanol, acetone, and ammonia. The sensors developed using 2D R-silicate are found to be stable after five months. The high surface area and composition consisting of Mn atoms play a significant role in the sensing behavior. Ab initio computing simulations explain the mechanism of the selectivity of H2S over CO2 using 2D R-silicate. The simulation also demonstrates the chemical interaction of H2S with the 2D surface of R-silicate, which is further supported by Raman spectroscopy. The findings of this study provide new opportunities for using environmentally stable natural silicate 2D materials as efficient replacements for conventional metal oxides for ultrasensitive sensors.},

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 Matheus 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 = {Condensed Matter Physics, General Materials Science},

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. de Almeida and Pedro A. S. Autreto and Marcos R.V. Lanza and Mauro C. Santos},

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

issn = {0925-8388},

year  = {2023},

date = {2023-07-14},

urldate = {2023-11-00},

journal = {Journal of Alloys and Compounds},

volume = {965},

publisher = {Elsevier BV},

keywords = {Materials Chemistry, Mechanical Engineering, Mechanics of Materials, Metals and Alloys},

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. de 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 = {Different facets of ceria exhibit activities for the entire spectrum of oxygen electrochemistry.},

keywords = {Catalysis, Chemical Engineering (miscellaneous), Chemistry (miscellaneous), Fluid Flow and Transfer Processes, Process Chemistry and Technology},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2023b,

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

author = {Caique Campos de 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},

urldate = {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 = {General Physics and Astronomy, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2023,

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

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

url = {https://link.springer.com/article/10.1557/s43580-023-00549-7},

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

issn = {2059-8521},

year  = {2023},

date = {2023-03-27},

urldate = {2023-06-00},

journal = {MRS Advances},

volume = {8},

number = {6},

pages = {307--310},

publisher = {Springer Science and Business Media LLC},

abstract = {Electrochemical water splitting can produce hydrogen without harmful emissions. However, the need for more cheap and efficient catalysts presents a significant bottleneck for this technology. With a diverse chemical composition and electronic properties, transition metal dichalcogenides have been extensively investigated for catalysing hydrogen evolution reactions. Major approaches to enhance these materials’ activity are based on increasing active site counting and enhancing their intrinsic activity, which can be achieved by doping. In this work, we performed ab initio calculations to investigate the catalytic activity of pristine and Pt-doped 1 T-TiSe2. Our results show that basal plane transition metal sites are meta-stable for adsorption, while chalcogen sites are most favourable. Furthermore, catalytic activity was enhanced after the Pt introduction, as indicated by the change in the ∆G towards zero. Nonetheless, Pt sites exhibited the best activity among the investigated sites. },

keywords = {Condensed Matter Physics, General Materials Science, Mechanical Engineering, Mechanics of Materials},

pubstate = {published},

tppubtype = {article}

}