IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene.
Published: 6 April 2020| Version 2 | DOI: 10.17632/6nwmtzcfxr.2
Contributors:
Andrea Oyarzún,
Ximena Garcia,
Ljubisa Radovic
Description
Ab-initio calculations for the adsorption of H2O on a carbene-like zigzag site at the edge of a poly aromatic hydrocarbon. Videos with the frontal and lateral views of the intrinsic reaction coordinate calculation are provided to emphasize the rotational process. This information is a relevant evidence of the electronic effects that induce rotation of the water molecule and provides explanation from ab initio procedures to the slow H2O adsorption sometimes attributed to diffusion problems.