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

Physical Chemistry Chemical Physics : PCCP
Andrey A KovergaJosé A Rodriguez

Abstract

The adsorption of H, CO2, HCOO, O and CO on copper monolayers and submonolayers supported on hexagonal WC(0001) surfaces has been investigated. Calculations have been performed using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional and D2 van der Waals corrections. In addition, dipole corrections were also included. The catalytic properties of supported Cu on both carbon- and metal-terminated WC(0001) surfaces were explored. On carbon-terminated WC(0001) surfaces, Cu tends to be oxidized, while on the metallic terminated surface, it gains charge. The results indicate that all studied Cu/WC(0001) surfaces bind all adsorbates stronger than the extended Cu(111). For CO, the binding energy is so large in some cases (1.6-2.2 eV) that it could potentially lead to catalyst deactivation. Nevertheless, surfaces with an adsorbed Cu monolayer, CuML, are less prone to this deactivation, since there are not WC surface atoms; and thus, the contribution of strong CO adsorption from the support does not play a role. Energy barriers for HCOO formation, relative to direct dissociation barriers of CO2, indicate that a hydrogen-assisted reduction path is more likely to occur on Cu/WC(0001) materials, with C...Continue Reading

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Citations

May 23, 2020·ACS Applied Materials & Interfaces·Andrey A KovergaEdson A Ticianelli
Sep 4, 2021·Physical Chemistry Chemical Physics : PCCP·Andrey A KovergaJosé A Rodriguez

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Software Mentioned

CRYSTAL2003
VMD
DACAPO
Quantum ESPRESSO
VASP
Vienna ab initio simulation package ( VASP
VESTA

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