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IRC data for a mechanistic route starting with H(2)O adsorption and finishing with H(2) desorption from graphene
Intrinsic reaction coordinate (IRC) data regarding the interactions of water with a carbene-like active site located at the edge of a polyaromatic hydrocarbon [1–3] has been obtained using density functional theory (DFT) and the 6–31g(d) basis set as implemented in the Gaussian 16 software [4]. The...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7138959/ https://www.ncbi.nlm.nih.gov/pubmed/32280732 http://dx.doi.org/10.1016/j.dib.2020.105362 |