On the PES for the interaction of an H atom with an H chemisorbate on a graphenic platelet.

Abstract

Motivated by the problem of H(2) formation in diffuse clouds of the interstellar medium (ISM), we study the effect of including van der Waals-type corrections in DFT calculations on the entrance PES of the Eley-Rideal reaction H(b) + H(a)-GR → H(b)-H(a) + GR for a graphenic surface GR. The present calculations make use of the PBE-D3 dispersion corrected… (More)
DOI: 10.1039/c1cp22202c

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@article{Rougeau2011OnTP, title={On the PES for the interaction of an H atom with an H chemisorbate on a graphenic platelet.}, author={Nathalie Rougeau and Dominique Teillet-Billy and Victor Sidis}, journal={Physical chemistry chemical physics : PCCP}, year={2011}, volume={13 39}, pages={17579-87} }