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

Authors

Ting Liao, University Of Queensland
Chenghua Sun, University of Queensland
Ziqi Sun, University of WollongongFollow
Aijun Du, University Of Queensland
Sean Smith, Centre for Nanophase Materials Sciences, Oak Ridge

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.