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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)...
Autores principales: | García-Toral, Dolores, Báez, Raúl Mendoza, Sánchez S, Jonatan I., Flores-Riveros, Antonio, Cocoletzi, Gregorio H., Rivas-Silva, J. F. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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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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