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Hydrogen adsorption on graphene: a first principles study

Lookup NU author(s): Professor Patrick Briddon

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Abstract

We present a systematic ab initio study of atomic hydrogen adsorption on graphene. The characteristics of the adsorption process are discussed in relation with the hydrogenation coverage. For systems with high coverage, the resultant strain due to substrate relaxation strongly affects H atom chemisorption. This leads to local structural changes that have not been pointed out to date, namely localized surface curvature. We demonstrate that the hydrogen chemisorption energy barrier is independent of the optimization technique and system size, being associated with the relaxation and rehybridization of the sole adsorbent carbon atom. On the other hand, the H desorption barrier is very sensitive to a correct structural relaxation and is also dependent on the degree of system hydrogenation.

Publication metadata

Author(s): Ivanovskaya VV, Zobelli A, Teillet-Billy D, Rougeau N, Sidis V, Briddon PR

Publication type: Article

Publication status: Published

Journal: European Physical Journal B

Year: 2010

Volume: 76

Issue: 3

Pages: 481-486

Print publication date: 01/08/2010

ISSN (print): 1434-6028

ISSN (electronic): 1434-6036

Publisher: Springer

URL: http://dx.doi.org/10.1140/epjb/e2010-00238-7

DOI: 10.1140/epjb/e2010-00238-7

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