biostudies-literatureDai GNational Natural Science Foundation of ChinaE1848https://www.ebi.ac.uk/biostudies/studies/S-EPMC6213162biostudies-literatureUnknown11(10)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.Materials (Basel, Switzerland)Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation.PMC621316221203135Chen LDai GZhao XfalseTungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation.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.2018-01-01T00:00:00Z2018 Sep2024-11-09T18:46:35.431Z2019-03-27T00:07:10ZS-EPMC62131623027414510.3390/ma11101848