DFT study of adsorbing SO(2), NO(2), and NH(3) gases based on pristine and carbon-doped Al(24)N(24) nanocages

The adsorption of SO(2), NO(2), and NH(3) toxic gases on Al(24)N(24) and Al(24)N(23)C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial...

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Detalles Bibliográficos
Autores principales: Taha, R. A., Shalabi, A. S., Assem, M. M., Soliman, K. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2023
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10104930/
https://www.ncbi.nlm.nih.gov/pubmed/37059860
http://dx.doi.org/10.1007/s00894-023-05547-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10104930/
https://www.ncbi.nlm.nih.gov/pubmed/37059860
http://dx.doi.org/10.1007/s00894-023-05547-y

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