Citation: HUANG Bin, XIN Yu-Dong, CHEN Rong. CO Catalytic Oxide over Cu Atom Supported on Graphene Oxides from the First Principles[J]. Chinese Journal of Structural Chemistry, ;2015, 34(4): 624-631. doi: 10.14102/j.cnki.0254-5861.2011-0546 shu

CO Catalytic Oxide over Cu Atom Supported on Graphene Oxides from the First Principles

1.
Department of Materials Science and Engineering, East China Institute of Technology, Nanchang 331000, China

Corresponding author: HUANG Bin,
Received Date: 27 October 2014
Available Online: 4 January 2015
Fund Project: This project was supported by the National Natural Science Foundation of China (No. 21004009) (No. 21004009)the Foundation of Jiangxi Educational Committee (No. GJJ14485) (No. GJJ14485)

Via the first principles calculations, we predict that Cu doped graphene oxide (GO) is a much better nanocatalyst in terms of activity and feasibility. The high activity of Cu doped graphene oxides may be attributed to the charge transfer between the GO and Cu atom, resulting in an activated Cu atom. In the ER mechanism, the CO molecules directly react with the activated O₂, then forming a metastable carbonate-like intermediate state (OOCO). The reaction may proceed via two reaction paths of OOCO→CO₂+O and CO+OOCO→2CO₂, respectively. The calculated results show that the latter path is relatively more thermodynamically favorable with a modest energy barrier, so it should be more preferred. We expect our theoretical predictions to open a new avenue to fabricate carbon-based catalysts for CO oxidation with lower cost and higher activity.
- first principles calculations,
- Cu doped graphene oxides,
- CO oxide,
- density of states
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