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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-09-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1996-1944/11/10/1848 |