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. 2018 Sep 28;11(10):1848.
doi: 10.3390/ma11101848.

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

Guoliang Dai  1 , Lei Chen  2 , Xin Zhao  3
Affiliations

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

Guoliang Dai et al. Materials (Basel). .

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.

Keywords: CO oxidation; graphene; natural bond orbital (NBO); tungsten.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
(a) Optimized structures over W-SV-graphene (distances in Å). (b) Optimized structures over W-DV-graphene (distances in Å).
Figure 1
Figure 1
(a) Optimized structures over W-SV-graphene (distances in Å). (b) Optimized structures over W-DV-graphene (distances in Å).
Figure 2
Figure 2
Frontier molecular orbits of W-SV-graphene and W-DV-graphene.
Figure 3
Figure 3
Molecular electrostatic potential (MEP) surface of W-SV-graphene.
Figure 4
Figure 4
Electron density difference (EDD) between the oxygen and (a) W-SV-graphene; (b) W-DV-graphene (The electron density accumulation and depletion sites are displayed in solid and dashed lines, respectively).
Figure 5
Figure 5
Energy profiles for the reactions of (a) O2 activation; (b) CO oxidation over W-SV-graphene; (c) CO oxidation over W-DV-graphene; (d) CO oxidation on W-embedded graphene by Oads.
Figure 5
Figure 5
Energy profiles for the reactions of (a) O2 activation; (b) CO oxidation over W-SV-graphene; (c) CO oxidation over W-DV-graphene; (d) CO oxidation on W-embedded graphene by Oads.
See this image and copyright information in PMC

References

    1. Royer S., Duprez D. Catalytic oxidation of carbon monoxide over transition metal oxides. ChemCatChem. 2011;3:24–65. doi: 10.1002/cctc.201000378. - DOI
    1. Chen M.S., Cai Y., Yan Z., Gath K.K., Axnanda S., Goodman D.W. Highly active surfaces for CO oxidation on Rh, Pd, and Pt. Surf. Sci. 2007;601:5326–5331. doi: 10.1016/j.susc.2007.08.019. - DOI
    1. Qu L.T., Liu Y., Baek J.B., Dai L.M. Nitrogen-Doped Graphene as Efficient Metal-Free Electrocatalyst for Oxygen Reduction in Fuel Cells. ACS Nano. 2010;4:1321–1326. doi: 10.1021/nn901850u. - DOI - PubMed
    1. Kasap H., Godin R., Jeay-Bizot C., Achilleos D.S., Fang H., Durrant J.R., Reisner E. Interfacial Engineering of a Carbon Nitride-Graphene Oxide Molecular Ni Catalyst Hybrid for Enhanced Photocatalytic Activity. ACS Catal. 2018;8:6914–6926. doi: 10.1021/acscatal.8b01969. - DOI
    1. Fei F., Cseri L., Szekely G., Blanford C.F. Robust Covalently Cross-linked Polybenzimidazole/Graphene Oxide Membranes for High-Flux Organic Solvent Nanofiltration. ACS Appl. Mater. Interfaces. 2018;10:16140–16147. doi: 10.1021/acsami.8b03591. - DOI - PubMed

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