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Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces
Using ab initio molecular dynamics as implemented in periodic, self-consistent (generalized gradient approximation Perdew–Burke–Ernzerhof) density functional theory, we investigated the mechanism of methanol electrooxidation on Pt(111). We investigated the role of water solvation and electrode poten...
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| Publicado no: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5003226/ https://ncbi.nlm.nih.gov/pubmed/27503889 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1604590113 |
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