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A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt(13−n)Ni(n) (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic Pt(13−n)Ni(n) (n = 0, 3, 6, 9, 13) nanoclusters by using corrected Hammer and Nør...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9063635/ https://www.ncbi.nlm.nih.gov/pubmed/35518715 http://dx.doi.org/10.3389/fchem.2022.852196 |