Exchange Functionals and Basis Sets for Density Functional Theory Studies of Water Splitting on Selected ZnO Nanocluster Catalysts

[Image: see text] In this communication, we use density functional theory (DFT) to study the structural (geometry) and electronic properties (vertical detachment energy and electron affinity) of ZnO monomers and dimers that can be used to form ZnO clusters of different sizes, with a view to adapting...

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Detalles Bibliográficos
Autores principales: Perera, Duwage C., Rasaiah, Jayendran C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9026035/
https://www.ncbi.nlm.nih.gov/pubmed/35474813
http://dx.doi.org/10.1021/acsomega.1c05666

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9026035/
https://www.ncbi.nlm.nih.gov/pubmed/35474813
http://dx.doi.org/10.1021/acsomega.1c05666

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