Title

Chemically modified ribbon edge stimulated H2 dissociation: A first-principles computational study

RIS ID

78658

Publication Details

Liao, T., Sun, C., Sun, Z., Du, A. & Smith, S. (2013). Chemically modified ribbon edge stimulated H2 dissociation: A first-principles computational study. Physical Chemistry Chemical Physics, 15 (21), 8054-8057.

Abstract

First-principles computational studies indicate that (B, N, or O)-doped graphene ribbon edges can substantially reduce the energy barrier for H 2 dissociative adsorption. The low barrier is competitive with many widely used metal or metal oxide catalysts. This suggests that suitably functionalized graphene architectures are promising metal-free alternatives for low-cost catalytic processes. 2013 the Owner Societies.

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Link to publisher version (DOI)

http://dx.doi.org/10.1039/c3cp50654a