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Catalytic oxidation mechanisms of carbon monoxide over single and double vacancy Cr-embedded graphene
- Dai, Guoliang, Chen, Lei, Zhao, Xin
- Journal of materials science 2019 v.54 no.2 pp. 1395-1408
- ambient temperature, carbon monoxide, catalysts, catalytic activity, chromium, graphene, models, oxidation
- 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.