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Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation

Jiangsu Key Laboratory for Environment Functional Materials, School of Chemistry Biology and Material Engineering, Suzhou University of Science and Technology, Suzhou 215009, China
Author to whom correspondence should be addressed.
Materials 2018, 11(10), 1848;
Received: 10 September 2018 / Revised: 22 September 2018 / Accepted: 25 September 2018 / Published: 28 September 2018
(This article belongs to the Special Issue Supported Materials for Catalytic Application)
PDF [6862 KB, uploaded 28 September 2018]


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. View Full-Text
Keywords: tungsten; natural bond orbital (NBO); CO oxidation; graphene tungsten; natural bond orbital (NBO); CO oxidation; graphene

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Dai, G.; Chen, L.; Zhao, X. Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation. Materials 2018, 11, 1848.

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