DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction
Apstrakt
Platinum and palladium overlayers on W- and C-terminated WC(0001) surface, at coverage ranging from 0.25 ML to 2 ML, have been studied using DFT approach. Strong adhesion of metal monolayers to the WC support, accompanied by a modification of electronic structure, was evidenced. Calculated values of hydrogen binding energy on studied metal overlayers were correlated to available experimentally determined values of exchange current densities of hydrogen oxidation/evolution reaction (HOR/HER), resulting with the volcano curve with both explanatory and predictive power. None of the investigated metal/WC surfaces were found to exceed the Pt(111) surface in terms of catalytic activity toward HER/HOR. The obtained results indicate that WC may efficiently replace the precious metal support in the Pt (Pd) core-shell electrocatalyst for HER/HOR, but no synergism arising due to electronic effects of WC support was evidenced. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Els...evier Ltd. All rights reserved.
Ključne reči:
Tungsten carbide / Electrocatalysis / Electronic structure / Metal overlayers / HER/HORIzvor:
International Journal of Hydrogen Energy, 2013, 38, 12, 5009-5018Finansiranje / projekti:
- Litijum-jon baterije i gorivne ćelije-istraživanje i razvoj (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45014)
- Serbian Academy of Sciences and Arts
DOI: 10.1016/j.ijhydene.2013.02.020
ISSN: 0360-3199
WoS: 000317996700011
Scopus: 2-s2.0-84875739256
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Vasić, Dragana D. AU - Pašti, Igor A. AU - Mentus, Slavko V. PY - 2013 UR - https://vinar.vin.bg.ac.rs/handle/123456789/5455 AB - Platinum and palladium overlayers on W- and C-terminated WC(0001) surface, at coverage ranging from 0.25 ML to 2 ML, have been studied using DFT approach. Strong adhesion of metal monolayers to the WC support, accompanied by a modification of electronic structure, was evidenced. Calculated values of hydrogen binding energy on studied metal overlayers were correlated to available experimentally determined values of exchange current densities of hydrogen oxidation/evolution reaction (HOR/HER), resulting with the volcano curve with both explanatory and predictive power. None of the investigated metal/WC surfaces were found to exceed the Pt(111) surface in terms of catalytic activity toward HER/HOR. The obtained results indicate that WC may efficiently replace the precious metal support in the Pt (Pd) core-shell electrocatalyst for HER/HOR, but no synergism arising due to electronic effects of WC support was evidenced. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction VL - 38 IS - 12 SP - 5009 EP - 5018 DO - 10.1016/j.ijhydene.2013.02.020 ER -
@article{ author = "Vasić, Dragana D. and Pašti, Igor A. and Mentus, Slavko V.", year = "2013", abstract = "Platinum and palladium overlayers on W- and C-terminated WC(0001) surface, at coverage ranging from 0.25 ML to 2 ML, have been studied using DFT approach. Strong adhesion of metal monolayers to the WC support, accompanied by a modification of electronic structure, was evidenced. Calculated values of hydrogen binding energy on studied metal overlayers were correlated to available experimentally determined values of exchange current densities of hydrogen oxidation/evolution reaction (HOR/HER), resulting with the volcano curve with both explanatory and predictive power. None of the investigated metal/WC surfaces were found to exceed the Pt(111) surface in terms of catalytic activity toward HER/HOR. The obtained results indicate that WC may efficiently replace the precious metal support in the Pt (Pd) core-shell electrocatalyst for HER/HOR, but no synergism arising due to electronic effects of WC support was evidenced. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction", volume = "38", number = "12", pages = "5009-5018", doi = "10.1016/j.ijhydene.2013.02.020" }
Vasić, D. D., Pašti, I. A.,& Mentus, S. V.. (2013). DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction. in International Journal of Hydrogen Energy, 38(12), 5009-5018. https://doi.org/10.1016/j.ijhydene.2013.02.020
Vasić DD, Pašti IA, Mentus SV. DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction. in International Journal of Hydrogen Energy. 2013;38(12):5009-5018. doi:10.1016/j.ijhydene.2013.02.020 .
Vasić, Dragana D., Pašti, Igor A., Mentus, Slavko V., "DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction" in International Journal of Hydrogen Energy, 38, no. 12 (2013):5009-5018, https://doi.org/10.1016/j.ijhydene.2013.02.020 . .