Todas as Publicações do INCT-MI

@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 = {2024-02-26},

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

pubstate = {published},

tppubtype = {article}

}

@article{BERTOLINI2024110049,

title = {The effect of lithium battery overpotential on sulfurized-polyacrylonitrile (SPAN): A theoretical approach},

author = {Samuel Bertolini and Pedro Venezuela and Arnaud Delcorte},

url = {https://www.sciencedirect.com/science/article/pii/S2352152X23034485},

doi = {https://doi.org/10.1016/j.est.2023.110049},

issn = {2352-152X},

year  = {2023},

date = {2023-12-14},

urldate = {2024-01-01},

journal = {Journal of Energy Storage},

volume = {78},

pages = {110049},

abstract = {The use of SPAN as a positive electrode for lithium‑sulfur batteries (LiSB) has demonstrated that, the material preserves a high specific capacity for several cycles. Through the recharging cycle, e.g. in Li-ion batteries, overpotential reactions can occur and promote degradation of the electrode material. In this work, we investigate the overpotential reactions that may occur in the presence of SPAN and cyclized-polyacrylonitre (cPAN). To approach this, ab initio molecular dynamics (AIMD) was used, and depletion of electrons was created in the system, thus inducing overpotential reactions in SPAN and cPAN. The simulations indicate that overpotential reactions tend to degrade the system, enabling reactions between the polymer and the solvent, as well as generating new branches in the polymer due to interactions with solvent radicals. The presence of different salts can also impact the overpotential reactions either by reacting with the solvent or by necessitating higher overpotential values.},

keywords = {Density functional theory, Lithium-sulfur batteries, Overpotential reaction, Sulfurized-polyacrylonitrile},

pubstate = {published},

tppubtype = {article}

}

@article{TORIYAMA2023108691,

title = {VTAnDeM: A python toolkit for simultaneously visualizing phase stability, defect energetics, and carrier concentrations of materials},

author = {Michael Y. Toriyama and Jiaxing Qu and Lídia C. Gomes and Elif Ertekin},

url = {https://www.sciencedirect.com/science/article/pii/S001046552300036X},

doi = {https://doi.org/10.1016/j.cpc.2023.108691},

issn = {0010-4655},

year  = {2023},

date = {2023-01-01},

journal = {Computer Physics Communications},

volume = {287},

pages = {108691},

abstract = {Phase stability, defect formation energies, and carrier concentrations are closely interrelated features of semiconductors. Due to their joint dependence on the multidimensional chemical potential space, it is challenging to quantitatively establish patterns between these quantities in a given semiconductor, especially when the semiconductor is comprised of multiple elements. To enable synchronous visualization and analysis of these complementary material properties and their interdependence, we developed the Visualization Toolkit for Analyzing Defects in Materials (VTAnDeM). This python-based toolkit allows users to interactively explore how defect formation energies and carrier concentrations vary across the composition and chemical potential spaces of multicomponent semiconductors. Here, we illustrate the computational workflow that employs VTAnDeM as a post-processing tool for first-principles calculations and describe the data organization and theory underlying the visualization scheme. We believe that this software will serve as a useful tool for simultaneously visualizing the often complex and non-intuitive chemical potential – defect – carrier concentration phase space of semiconductors. 

Program summary 

Program Title: VTAnDeM – Visualization Toolkit for Analyzing Defects in Materials CPC Library link to program files: https://doi.org/10.17632/hz7dyc489v.1 Developer's repository link: https://github.com/ertekin-research-group/VTAnDeM Licensing provisions: MIT License Programming language: Python Nature of problem: Defect thermodynamics are often studied from the perspective of phase stability and defect formation energetics using first-principles calculations. The results are comparable to experimentally-measurable carrier concentrations. However, visualizing all properties simultaneously by exploring the multidimensional chemical phase space is not trivial. Solution method: VTAnDeM offers a graphical interface that allows the user to interact directly with the chemical phase space of a given material and to visualize the defect formation energetics and ensuing carrier concentrations. The computational methods derive from standard defect theory within the supercell approach. The synchronous visualization scheme provides a streamlined approach to analyzing defect-related properties in semiconductors and insulators, all in real time. Additional comments including restrictions and unusual features: Required packages, installation, and tutorials can be found on the Github page.},

keywords = {Carrier concentration, Density functional theory, Point defects, Python, Semiconductors},

pubstate = {published},

tppubtype = {article}

}