title: Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study.
abstract: First-principles computational studies indicate that (B, N, or O)-doped graphene ribbon edges can substantially reduce the energy barrier for H2 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.
authors: Computational Bio & Nanotechnology Group, Australian Institute for Bioengineering and Nanotechnology, University of Queensland, Brisbane, QLD 4072, Australia. t.liao1@uq.edu.au
authors: Ting
authors: T
authors: Liao
authors: Chenghua
authors: C
authors: Sun
authors: Ziqi
authors: Z
authors: Sun
authors: Aijun
authors: A
authors: Du
authors: Sean
authors: S
authors: Smith
mesh_terms: D000327:Adsorption; D001895:Boron / Q000737:chemistry; D002384:Catalysis; D006108:Graphite / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D006108:Graphite; D006859:Hydrogen; D009584:Nitrogen; D001895:Boron; D010100:Oxygen