Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory

Photocatalytic water oxidation remains the bottleneck in many artificial photosynthesis devices. The efficiency of this challenging process is inherently linked to the thermodynamic and electronic properties of the chromophore and the water oxidation catalyst (WOC). Computational investigations can...

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Detalles Bibliográficos
Autores principales: Menzel, Jan Paul, Kloppenburg, Martijn, Belić, Jelena, de Groot, Huub J. M., Visscher, Lucas, Buda, Francesco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2021
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8456855/
https://www.ncbi.nlm.nih.gov/pubmed/34278594
http://dx.doi.org/10.1002/jcc.26721

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8456855/
https://www.ncbi.nlm.nih.gov/pubmed/34278594
http://dx.doi.org/10.1002/jcc.26721

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