Journal
MATERIALS
Volume 11, Issue 10, Pages -Publisher
MDPI
DOI: 10.3390/ma11101848
Keywords
tungsten; natural bond orbital (NBO); CO oxidation; graphene
Categories
Funding
- Jiangsu Overseas Visiting Scholar Program for University Prominent Young and Middle-aged Teachers and Presidents
- National Science Foundation of China [21203135]
- Natural Science Foundation for colleges and universities in Jiangsu Province [14KJB150024]
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The oxidation mechanism of CO on W-embedded graphene was investigated by M06-2X density functional theory. Two models of tungsten atom embedded in single and double vacancy (W-SV and W-DV) graphene sheets were considered. It was found that over W-SV-graphene and W-DV-graphene, the oxidation of CO prefers to Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanism, respectively. The two surfaces exhibit different catalytic activity during different reaction stages. The present results imply that W-embedded graphene is a promising catalyst for CO oxidation, which provides a useful reference for the design of a high-efficiency catalyst in detecting and removing of toxic gases.
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