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Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory
[Image: see text] We report key results of a systematic computational investigation using density functional theory along with the two standard Perdew–Burke–Ernzerhof and hybrid Heyd–Scuseria–Ernzerhof (HSE06) exchange–correlation formalisms on essential fundamental parameters for solar energy conve...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6643520/ https://www.ncbi.nlm.nih.gov/pubmed/31458397 http://dx.doi.org/10.1021/acsomega.8b02884 |