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Theoretical study of TiO2 nanotubes and their interactions with gases: Interactions with CO and H2 - Tapa blanda

Gustavo Olinto Da Silva

 
9786208286941: Theoretical study of TiO2 nanotubes and their interactions with gases: Interactions with CO and H2
Tapa blanda
ISBN 10: 6208286948 ISBN 13: 9786208286941
Editorial: KS OmniScriptum Publishing, 2024

Sinopsis

The theoretical study of titanium dioxide nanotubes used a methodology for creating nanotube models from the unit cells of TiO2 crystals (rutile and anatase) in specific planes, in this case anatase in the (101) plane and rutile in the (110) plane. The structures generated were subjected to quantum mechanics calculations using semiempirical methods (PM7) and ab-initio DFT and HF methods, in the 6-31G and 6-311G bases. Models were created and it was found that the most stable structures were those with the largest diameters. A comparison between models with the same number of atoms showed that anatase nanotubes were more stable than rutile nanotubes. When evaluating the gap using semi-empirical and HF methods, the anatase nanotubes were classified as insulating due to the gap range between 6.00 eV and 10.00 eV, while the DFT values showed values between 2.00 eV and 2.50 eV. The methodology developed showed high potential for application in the simulation of TiO2 nanotubes.

"Sinopsis" puede pertenecer a otra edición de este libro.

Editorial
KS OmniScriptum Publishing
Año de publicación
2024
Idioma
Inglés
ISBN 10 
6208286948
ISBN 13 
9786208286941
Encuadernación
Tapa blanda
Número de páginas
120
Contacto del fabricante
no disponible
Persona responsable
info@bod.de
info@bod.de

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