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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2023
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| Materias: | |
| 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 |