Geometric and Electronic Effects in the Binding Affinity of Imidazole-Based N-Heterocyclic Carbenes to Cu(100)- and Ag(100)-Based Pd and Pt Single-Atom Alloy Surfaces

[Image: see text] We have conducted nonlocal periodic density functional theory (DFT) calculations of N-heterocyclic carbenes (NHCs) adsorbed to Pd/Cu(100), Pt/Cu(100), Pd/Ag(100), and Pt/Ag(100) single atom alloys (SAAs) utilizing the nonlocal optPBE-vdW functional. NHCs with electron donating grou...

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Detalles Bibliográficos
Autores principales: Hanson, Matthew D., Simpson, Scott M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10568601/
https://www.ncbi.nlm.nih.gov/pubmed/37841151
http://dx.doi.org/10.1021/acsomega.3c05376

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10568601/
https://www.ncbi.nlm.nih.gov/pubmed/37841151
http://dx.doi.org/10.1021/acsomega.3c05376

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