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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
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Materials 2018, 11(10), 1848; https://doi.org/10.3390/ma11101848
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)
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Abstract

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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