Structural and electronic properties of H(2), CO, CH(4), NO, and NH(3) adsorbed onto Al(12)Si(12) nanocages using density functional theory

In this study, the adsorption of gases (CH(4), CO, H(2), NH(3), and NO) onto Al(12)Si(12) nanocages was theoretically investigated using density functional theory. For each type of gas molecule, two different adsorption sites above the Al and Si atoms on the cluster surface were explored. We perform...

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Detalles Bibliográficos
Autores principales: Li, Liu-Kun, Ma, Yan-Qiu, Li, Kang-Ning, Xie, Wen-Li, Huang, Bin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9978340/
https://www.ncbi.nlm.nih.gov/pubmed/36874075
http://dx.doi.org/10.3389/fchem.2023.1143951

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9978340/
https://www.ncbi.nlm.nih.gov/pubmed/36874075
http://dx.doi.org/10.3389/fchem.2023.1143951

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