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CO Catalytic Oxidation on Copper-Embedded Graphene
Abstract
The catalytic oxidation of CO on Cu-embedded graphene is investigated by DFT. The reaction proceeds via a two-step mechanism of CO + O 2 → OOCO → CO 2 + O and CO + O → CO 2 . The energy barriers of the former are 0.25 and 0.54 eV, respectively, while the latter is a process with energetic drop. The high activity of Cu-embedded graphene may be attributed to the electronic resonance among electronic states of CO, O 2, and the Cu atom, particularly among Cu-3d, CO-2π*, and O 2 -2π* orbitals. This good catalytic activity opens a new avenue to fabricate carbon-based catalysts for CO oxidation with lower cost and higher activity.
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Metadata
- Authors
- Song, E. H., Wen, Z., & Jiang, Q.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-02-11
- Volume
- 115
- Issue
- 9
- Pages
- 3678-3683
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2334772894
- Cited by
- 355
- References
- 40
- FWCI
- 9.45
- Type
- journal article
- Language
- en
- Open access
- closed
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