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Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination

Grant number: 22/03959-6
Support Opportunities:Regular Research Grants
Duration: July 01, 2022 - June 30, 2024
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal Investigator:Julio Ricardo Sambrano
Grantee:Julio Ricardo Sambrano
Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Associated researchers: Ana Valeria Santos de Lourenço

Abstract

The synergy between experiment and theory is intrinsic to the progress and development of technology, as is the particular case of material sciences. The increase in this synergy can minimize costs and time in research and experiments on new materials, as well as enhance their properties or even make them multifunctional. In this sense, computational simulation via electronic structure methods assumes a relevant role to infer the discovery of new structures, being able to guide experimentalists. Within this context, we turn our interest to C and Si-based inorganic graphenylene, which is a semiconductor material whose structure has a single atomic layer, which has shown promise for applications in new generation devices. The simulations will be conducted via density functional theory applied to periodic models to analyze the structural, electronic, optical, vibrational, and mechanical properties of inorganic graphenylene and their respective functionalities and potentialities in the storage of Li, Na, and K atoms, as well as evaluate its performance as a gas sensor for NO, NO2, NH3, NH2, CO and CO2 and also how the insertion of Fe atoms can influence or modulate their properties. Furthermore, considering that the development of society is closely related to science and technology, the promotion of scientific divulgation will enable the spread of knowledge, bringing scientific research closer to the reality of the population, ceasing to be an autonomous and isolated knowledge of the University and/or research institutes. Subjects such as nanotechnology, gases, sensors and conductivity will be topics covered by digital media using models produced in 3D printers, as well as the planning of courses for elementary school teachers and the general population, aiming at the promotion of scientific culture and scientific literacy. (AU)

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Scientific publications (12)
(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)
ZOSIAMLIANA, R.; CHETTRI, B.; FABRIS, G. S. L.; SAMBRANO, J. R.; ABDULLAEV, SHERZOD; ABDURAKHMANOV, G.; RAI, D. P.. Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1-xGexO3 (x=0.0, 0.25, 0.50, 0.75, 1.0). RSC ADVANCES, v. 12, n. 42, p. 13-pg., . (13/07296-2, 22/03959-6, 19/08928-9)
LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; FERRER, MATEUS M.; SAMBRANO, JULIO R.. Influence of anion hardness in (001) surface of CsPbX3 (X = F, Cl, Br and I) halide perovskites. Journal of Solid State Chemistry, v. 326, p. 9-pg., . (22/03959-6, 20/01144-0)
LARANJEIRA, JOSE A. S.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; FERRER, MATEUS M.; SAMBRANO, JULIO R.. Morphological transformations mapping of CaXO4 (X = Mo or W) and their surface stability. MATERIALS TODAY COMMUNICATIONS, v. 33, p. 10-pg., . (19/08928-9, 13/07296-2, 20/01144-0, 22/03959-6)
SUZUKI, VICTOR Y.; AMORIN, LUIS H. C.; FABRIS, GUILHERME S. L.; DEY, SWAYANDIPTA; SAMBRANO, JULIO R.; COHEN, HAGAI; ORON, DAN; LA PORTA, FELIPE A.. Enhanced Photocatalytic and Photoluminescence Properties Resulting from Type-I Band Alignment in the Zn2GeO4/g-C3N4 Nanocomposites. CATALYSTS, v. 12, n. 7, p. 13-pg., . (19/08928-9, 22/03959-6, 13/07296-2)
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. 63, n. 7, p. 15-pg., . (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., . (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., . (20/01144-0, 22/03959-6, 22/14576-0, 13/07296-2, 22/00349-2)
MARANA, NAIARA L.; SAMBRANO, JULIO R.; CASASSA, SILVIA. Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials. NANOMATERIALS, v. 12, n. 23, p. 13-pg., . (19/12430-6, 13/07296-2, 16/25500-4, 22/03959-6)
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., . (22/00349-2, 20/01144-0, 22/03959-6)
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., . (19/08928-9, 20/01144-0, 22/03959-6, 20/10380-9, 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., . (22/03959-6, 13/07296-2, 20/10380-9, 19/08928-9)
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., . (22/03959-6, 19/08928-9, 13/07296-2, 22/00349-2, 20/10380-9)

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