Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

[Image: see text] Based on density functional theory (DFT) and the semiempirical method PM7, we analyze the encapsulation process of polluting gases and/or their adsorption on different sites, viz., on the inner wall, the outer wall, and on the boron nitride (BN) nanotube ends, with chirality (7,7)...

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Detalles Bibliográficos
Autores principales: García-Toral, Dolores, Báez, Raúl Mendoza, Sánchez S, Jonatan I., Flores-Riveros, Antonio, Cocoletzi, Gregorio H., Rivas-Silva, J. F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8209793/
https://www.ncbi.nlm.nih.gov/pubmed/34151064
http://dx.doi.org/10.1021/acsomega.1c00413

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