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Unraveling Catalytic Mechanisms for CO Oxidation on Boron-Doped Fullerene: A Computational Study
[Image: see text] By means of spin-polarized density functional theory (DFT) computations, we unravel the reaction mechanisms of catalytic CO oxidation on B-doped fullerene. It is shown that O(2) species favors to be chemically adsorbed via side-on configuration at the hex-C–B site with an adsorptio...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7659142/ https://www.ncbi.nlm.nih.gov/pubmed/33195940 http://dx.doi.org/10.1021/acsomega.0c04532 |