Journal
JOURNAL OF MATERIALS SCIENCE
Volume 54, Issue 2, Pages 1395-1408Publisher
SPRINGER
DOI: 10.1007/s10853-018-2896-x
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Funding
- Jiangsu Overseas Visiting Scholar Program for University Prominent Young and Middle-aged Teachers and Presidents, National Science Foundations of China [21203135]
- Natural Science Foundation for colleges and universities in Jiangsu Province [14KJB150024]
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The detailed catalytic oxidation mechanisms of CO over Cr-embedded graphene have been investigated by means of M06-2X density functional. Both models with chromium atom embedded in single and double vacancy (Cr-SV and Cr-DV) in a graphene sheet were considered. It is found that the CO oxidation on Cr-SV-graphene prefers to Langmuir-Hinshelwood (LH) mechanism, while the Cr-DV-graphene shows good catalytic activity toward the CO oxidation via the Eley-Rideal (ER) mechanism. The present results imply that the low-cost Cr-embedded graphene is a prospective catalyst for CO oxidation at room temperature.
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