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...

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Detalles Bibliográficos
Autores principales: Barrionuevo, Manoel Victor Frutuoso, Andrés, Juan, San-Miguel, Miguel Angel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
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

Internet

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

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