Chemically modified ribbon edge stimulated H-2 dissociation: a first-principles computational study

Liao, Ting, Sun, Chenghua, Sun, Ziqi, Du, Aijun and Smith, Sean (2013) Chemically modified ribbon edge stimulated H-2 dissociation: a first-principles computational study. Physical Chemistry Chemical Physics, 15 21: 8054-8057. doi:10.1039/c3cp50654a


Author Liao, Ting
Sun, Chenghua
Sun, Ziqi
Du, Aijun
Smith, Sean
Title Chemically modified ribbon edge stimulated H-2 dissociation: a first-principles computational study
Formatted title
Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2013-06-07
Sub-type Article (original research)
DOI 10.1039/c3cp50654a
Volume 15
Issue 21
Start page 8054
End page 8057
Total pages 4
Place of publication United Kingdom
Publisher R S C Publications
Collection year 2014
Language eng
Formatted 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.
Keyword Density-functional theory
Magnetic-properties
Hydrogen storage
Carbon nanotubes
Metal-catalysts
Surface
Oxide
Desorption
Monolayers
Mechanism
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2014 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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