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
Andrea Oyarzún, Ximena García-Carmona, Ljubisa Radovic


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.



Adsorption, Gasification, Reaction Mechanisms, Hydration