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First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al(60)N(60) Nanoclusters
In this work, we use the first-principles method to study in details the characteristics of the adsorption of hazardous NO(2), NO, CO(2), CO and SO(2) gas molecules by pure and heteroatom (Ti, Si, Mn) modified Al(60)N(60) nanoclusters. It is found that the pure Al(60)N(60) cluster is not sensitive t...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7692222/ https://www.ncbi.nlm.nih.gov/pubmed/33137982 http://dx.doi.org/10.3390/nano10112156 |