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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 type:Regular Research Grants
Duration: July 01, 2022 - June 30, 2024
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal researcher:Julio Ricardo Sambrano
Grantee:Julio Ricardo Sambrano
Home Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Assoc. researchers: Ana Valeria Santos de Lourenço


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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