Tungsten-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 pr...

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Autores principales: Dai, Guoliang, Chen, Lei, Zhao, Xin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6213162/
https://www.ncbi.nlm.nih.gov/pubmed/30274145
http://dx.doi.org/10.3390/ma11101848
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author Dai, Guoliang
Chen, Lei
Zhao, Xin
author_facet Dai, Guoliang
Chen, Lei
Zhao, Xin
author_sort Dai, Guoliang
collection PubMed
description 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.
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spelling pubmed-62131622018-11-14 Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation Dai, Guoliang Chen, Lei Zhao, Xin Materials (Basel) Article 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. MDPI 2018-09-28 /pmc/articles/PMC6213162/ /pubmed/30274145 http://dx.doi.org/10.3390/ma11101848 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Dai, Guoliang
Chen, Lei
Zhao, Xin
Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation
title Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation
title_full Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation
title_fullStr Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation
title_full_unstemmed Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation
title_short Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation
title_sort tungsten-embedded graphene: theoretical study on a potential high-activity catalyst toward co oxidation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6213162/
https://www.ncbi.nlm.nih.gov/pubmed/30274145
http://dx.doi.org/10.3390/ma11101848
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AT chenlei tungstenembeddedgraphenetheoreticalstudyonapotentialhighactivitycatalysttowardcooxidation
AT zhaoxin tungstenembeddedgraphenetheoreticalstudyonapotentialhighactivitycatalysttowardcooxidation

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