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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |