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...

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Detalles Bibliográficos
Autores principales: Oyarzún, Andrea, García, Ximena, Radovic, Ljubisa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2020
Materias:
Chemistry
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

Internet

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

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