期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 114, 期 14, 页码 6250-6254出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp911535v
关键词
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资金
- NSFC [20873067, CHE-0716718]
- NCET
- Institute for Functional Nanomaterials [0701525]
- U S Environmental Protection Agency (EPA) [RD-83385601]
- National Science Foundation through TeraGrid resources
- Jilin University [450080011085]
The catalytic oxidation of CO On Fe-embedded graphene was investigated by means of first-principles computations. Fe atom can be constrained at a vacancy site of graphene with a high diffusion barrier (6 78 eV), and effectively activate the adsorbed O-2 molecule. The reactions between the adsorbed O-2 with CO via both Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms were comparably studied The Fe-embedded graphene shows good catalytic activity for the CO oxidation via the more favorable ER mechanism with a two-step route.
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