Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn

• Grant number: 22/00349-2
• Support Opportunities: Scholarships in Brazil - Master
• Effective date (Start): May 01, 2022
• Effective date (End): July 31, 2024
• 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
• Associated research grant: 13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID
• Associated scholarship(s): 22/14576-0 - Molecular dynamics simulations of novel two-dimensional materials, BE.EP.MS

Abstract

Due to the high interest in the development of new two-dimensional (2D) materials, computer simulation can be used to obtain and predict nanostructures with unique properties, assisting experimentalists in future synthesis routes and the industry by providing innovative commercial materials. In light of this, this project aims, in unprecedently study, uses the density functional theory (DFT) to investigate the structural and electronic properties of inorganic graphenylene-like silicon carbide (IGP-SiC) doped with transition metals (TM) (Fe, Co, and Mn), in order to study the impact of each atom on the material's properties. Furthermore, N atoms will be inserted and bonded to the TM to evaluate the influence of nitrogen on the stability and electronic modulation of the IGP-SiC systems to improve the behavior of the TM-IGP-SiC systems. In this sense, the current study will investigate TM-IGP-SiC nanostructures with and without N atoms, as well as their adsorption of carbon monoxide (CO) gas, to better comprehend the various interactions that exist between the molecule and the surfaces of the IGP-SiC. These studies will shed light on the ability of IGP-SiC to be modulated and the role of N atoms in the structural and electronic behavior of TM-IGP-SiC systems, as well as provide insights into the performance of these surfaces in CO adsorption for future applications.

Scientific publications

(5)

(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.; LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.. Structural, electronic and mechanical properties of a novel graphenylene-like structure based on GeC. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 181, p. 9-pg., 2023-10-01. (20/01144-0, 22/03959-6, 22/14576-0, 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)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.. Novel octa-graphene-like structures based on GaP and GaAs. Journal of Molecular Modeling, v. 29, n. 7, p. 8-pg., 2023-07-01. (22/00349-2, 20/01144-0, 22/03959-6)