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Mapping free energy regimes in electrocatalytic reductions to screen transition metal-based catalysts
The free energy landscape of catalytic intermediates in the two-electron reduction of proton donors and/or CO(2) to H(2), CO and HCO(2)(–) is mapped with density functional theory to screen catalyst candidates from a library of different transition metals and ligands. The goal is to minimize the fre...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6761863/ https://www.ncbi.nlm.nih.gov/pubmed/31588316 http://dx.doi.org/10.1039/c9sc01766f |