Theoretical Study of porous SiC monolayer and its applicability as a lithium-sodium node in batteries

• Grant number: 20/10380-9
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: October 01, 2020
• End date: February 28, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: Nicolas Ferreira Martins
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil

Abstract

The present project aims to study the structural and electronic properties of the porous silicon carbide (PSiC) monolayer applying Density Functional Theory (DFT) for periodic methods, in order to investigate its possible applicability as anode material in lithium-sodium batteries. SiC monolayers will be generated with a structure analogous to graphenylene (GP), which has attracted great scientific interest due to its well-defined porous network [1]. In addition to these characteristics, its promising application in next generation batteries and energy storage has been detailed in several studies [1-3]. Thus, this study also aims to obtain the porous silicon carbide monolayer analogous to GP, of which there are no reports in the literature, in order to investigate this structure in the trapping of Li and Na ions. In view of this, elucidating the electronic and structural properties of PSiC from the point of view of modeling and molecular simulation techniques is of great importance in advancing studies on this material in order to provide subsidies to theorists and experimentalists in this or other areas applications of this material

Scientific publications

(6)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

SILVA, JERONIMO F.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; ALBUQUERQUE, ANDERSON R.; MAIA, ARY S.. TOPISO3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 63, n. 7, p. 15-pg., 2023-03-23. (19/08928-9, 20/10380-9, 22/03959-6, 13/07296-2, 22/00349-2)

SILVA, JERONIMO F.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; ALBUQUERQUE, ANDERSON R.; MAIA, ARY S.. TOPISO3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. N/A, p. 15-pg., 2023-03-23. (19/08928-9, 20/10380-9, 22/03959-6, 13/07296-2, 22/00349-2)

MARTINS, NICOLAS F.; FABRIS, GUILHERME S. L.; MAIA, ARY S.; ALBUQUERQUE, ANDERSON R.; SAMBRANO, JULIO R.. Inorganic graphenylene-like silicon carbide as anode material for Na batteries. FLATCHEM, v. 35, p. 8-pg., 2022-07-22. (22/03959-6, 19/08928-9, 13/07296-2, 22/00349-2, 20/10380-9)

AZEVEDO, SERGIO A.; LARANJEIRA, JOSE A. S.; URURI, JESUS L. P.; LONGO, ELSON; SAMBRANO, JULIO R.. An accurate computational model to study the Ag-doping effect on SrTiO3. COMPUTATIONAL MATERIALS SCIENCE, v. 214, p. 8-pg., 2022-08-04. (19/08928-9, 20/01144-0, 22/03959-6, 20/10380-9, 13/07296-2)

MARTINS, NICOLAS F.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; SAMBRANO, JULIO R.. A new multifunctional two-dimensional monolayer based on silicon carbide. FLATCHEM, v. 30, NOV 2021. (20/10380-9, 19/08928-9, 13/07296-2)

AZEVEDO, SERGIO A.; LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; SAMBRANO, JULIO R.. Ag doping effect on electronic and thermoelectric properties of SrTiO3 (001) surface. COMPUTATIONAL MATERIALS SCIENCE, v. 227, p. 10-pg., 2023-05-25. (22/03959-6, 13/07296-2, 20/10380-9, 19/08928-9)