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- W3213930071 startingPage "113510" @default.
- W3213930071 abstract "In this work, the adsorption behaviors of CO and CH3OH at low coverage on Pt monolayer (ML) on WC (0 0 0 1) and Pt (1 1 1) surfaces are studied through the density functional theory. The number of active sites, surface structure, composition and atomic arrangement of electrocatalysts are established to investigate how they affect the Pt utilization and catalytic performances. The results show that the d-band center of PtML/WC (0 0 0 1) surface is downshifted to −3.11 eV, which decreases the adsorption energies of adsorbates on the surface. For CO and CH3OH molecules, the adsorption energies on PtML/WC (0 0 0 1) surface are weaker than Pt (1 1 1) surface. Theoretically, the Pt/WC should have higher tolerance for CO poisoning than the Pt/C catalyst. This work provides a theoretical understanding for designing Pt/WC electrocatalysts, which is beneficial to advance the development of efficient catalysts for direct methanol fuel cells." @default.
- W3213930071 created "2021-11-22" @default.
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- W3213930071 date "2022-01-01" @default.
- W3213930071 modified "2023-10-15" @default.
- W3213930071 title "First-principles calculations of CO and CH3OH adsorption on Pt monolayer modified WC (0 0 0 1) surface" @default.
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- W3213930071 doi "https://doi.org/10.1016/j.comptc.2021.113510" @default.
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