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Promoting effect of tungsten carbide on catalytic activity of Cu for CO2 reduction

Abstract

The adsorption of CO2 and CO on copper monolayer and submonolayer supported on hexagonal (0001) WC surfaces are reported. All calculations have been performed using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional adding Van der Waals corrections. In addition, dipole corrections were also included. The properties of supported Cu on both carbon- and metal-terminated WC(0001) were explored. On the C-WC surface, Cu tends to be oxidized, while on the the metallic termination of the carbide it gains charge. Results indicate that all Cu/WC surfaces bind the CO molecule stronger than the extended Cu(111) surface. In some cases, the CO binding energy is so large (1.6-2.2 eV) that it could potentially lead to deactivation of the catalyst. Systems with supported Cu monolayer, not having the contribution of strong CO adsorption from the support, are less prone to this problem. CO2 adsorption is slightly weaker on copper monolayer supported on C-terminated WC(0001) than on metal terminated surfaces, but both surfaces have similar dissociation barriers. This fact, combined with the weaker CO adsorption on CuML/C-WC(0001) than on CuML/W-WC(0001), suggests that the former system may show a better catalytic performance for CO2 reduction, due to the lower surface poisoning by products of CO2 dissociation

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Supplementary files

Article information


Submitted
21 Jan 2020
Accepted
13 May 2020
First published
13 May 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Promoting effect of tungsten carbide on catalytic activity of Cu for CO2 reduction

A. Koverga, E. Florez, L. Dorkis and J. Rodriguez, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP00358A

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