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Title: Metal-embedded graphene: A possible catalyst with high activity
Authors: Lu, Y.-H. 
Zhou, M.
Zhang, C. 
Feng, Y.-P. 
Issue Date: 2009
Source: Lu, Y.-H., Zhou, M., Zhang, C., Feng, Y.-P. (2009). Metal-embedded graphene: A possible catalyst with high activity. Journal of Physical Chemistry C 113 (47) : 20156-20160. ScholarBank@NUS Repository.
Abstract: The catalytic activity of Au-embedded graphene is investigated by the first-principle method using the CO oxidation as a benchmark probe. The first step of CO oxidation catalyzed by the Au-embedded graphene is most likely to proceed with the Langmuir-Hinshelwood reaction (CO + O2 → OOCO → CO2 +O), and the energy barrier is as low as 0.31 eV. The second step of the oxidation would be the Eley-Rideal reaction (CO + O → CO2) with a much smaller energy barrier (0.18 eV). The partially filled d states of Au are localized around the Fermi level due to the interactions between Au and the neighboring carbon atoms. The high activity of Au-embedded graphene may be attributed to the electronic resonance among electronic states of CO, O2, and the Au atom, particularly, among the d states of the Au atom and the antibonding 2π* states of CO and O2. This opens a new avenue to fabricate low cost and high activity carbon-based catalyst. © 2009 American Chemical Society.
Source Title: Journal of Physical Chemistry C
ISSN: 19327447
DOI: 10.1021/jp908829m
Appears in Collections:Staff Publications

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