Structure, chemisorption properties and electrocatalysis by Pd3Au overlayers on tungsten carbide - A DFT study
Apstrakt
Tungsten carbide (WC) is in the focus of current research as a suitable electrocatalyst support. Typically, supported monometallic system are investigated, in spite the fact that practice in catalysis shows that multimetallic systems can have significantly better performance compared to monometallic counterparts. In this work, WC-supported Pd3Au overlayers were studied theoretically using periodic Density Functional Theory calculations and compared to bulk-like Pd3Au and pure Pd. Stability of studied surfaces and the electronic structures were analyzed. Chemisorption properties were probed using atomic H and CO molecule. Electrocatalytic activities of studied surfaces were estimated using hydrogen binding energy as catalytic activity descriptor for hydrogen electrode reactions. The connection between H binding energy and CO adsorption energy enabled us to establish the link between catalytic activity and CO tolerance of studied surfaces. It is considered that formation of bimetallic la...yers on WC opens a new perspective in designing new core-shell electrocatalysts with high performance and significantly reduced content of noble metals. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Ključne reči:
Bimetallic alloys / Tungsten carbide / Overlayer / Segregation / ElectrocatalysisIzvor:
International Journal of Hydrogen Energy, 2015, 40, 18, 6085-6096Finansiranje / projekti:
- Vodonična energija - razvoj novih materijala: elektrolitičko dobijanje vodonika, vodonične gorivne ćelije, izotopski efekti (RS-MESTD-Basic Research (BR or ON)-172045)
- Litijum-jon baterije i gorivne ćelije-istraživanje i razvoj (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45014)
DOI: 10.1016/j.ijhydene.2015.03.083
ISSN: 0360-3199; 1879-3487
WoS: 000354154300009
Scopus: 2-s2.0-84934436205
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Vasić Anićijević, Dragana D. AU - Nikolić, Vladimir M. AU - Marčeta Kaninski, Milica AU - Pašti, Igor A. PY - 2015 UR - https://vinar.vin.bg.ac.rs/handle/123456789/528 AB - Tungsten carbide (WC) is in the focus of current research as a suitable electrocatalyst support. Typically, supported monometallic system are investigated, in spite the fact that practice in catalysis shows that multimetallic systems can have significantly better performance compared to monometallic counterparts. In this work, WC-supported Pd3Au overlayers were studied theoretically using periodic Density Functional Theory calculations and compared to bulk-like Pd3Au and pure Pd. Stability of studied surfaces and the electronic structures were analyzed. Chemisorption properties were probed using atomic H and CO molecule. Electrocatalytic activities of studied surfaces were estimated using hydrogen binding energy as catalytic activity descriptor for hydrogen electrode reactions. The connection between H binding energy and CO adsorption energy enabled us to establish the link between catalytic activity and CO tolerance of studied surfaces. It is considered that formation of bimetallic layers on WC opens a new perspective in designing new core-shell electrocatalysts with high performance and significantly reduced content of noble metals. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - Structure, chemisorption properties and electrocatalysis by Pd3Au overlayers on tungsten carbide - A DFT study VL - 40 IS - 18 SP - 6085 EP - 6096 DO - 10.1016/j.ijhydene.2015.03.083 ER -
@article{ author = "Vasić Anićijević, Dragana D. and Nikolić, Vladimir M. and Marčeta Kaninski, Milica and Pašti, Igor A.", year = "2015", abstract = "Tungsten carbide (WC) is in the focus of current research as a suitable electrocatalyst support. Typically, supported monometallic system are investigated, in spite the fact that practice in catalysis shows that multimetallic systems can have significantly better performance compared to monometallic counterparts. In this work, WC-supported Pd3Au overlayers were studied theoretically using periodic Density Functional Theory calculations and compared to bulk-like Pd3Au and pure Pd. Stability of studied surfaces and the electronic structures were analyzed. Chemisorption properties were probed using atomic H and CO molecule. Electrocatalytic activities of studied surfaces were estimated using hydrogen binding energy as catalytic activity descriptor for hydrogen electrode reactions. The connection between H binding energy and CO adsorption energy enabled us to establish the link between catalytic activity and CO tolerance of studied surfaces. It is considered that formation of bimetallic layers on WC opens a new perspective in designing new core-shell electrocatalysts with high performance and significantly reduced content of noble metals. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "Structure, chemisorption properties and electrocatalysis by Pd3Au overlayers on tungsten carbide - A DFT study", volume = "40", number = "18", pages = "6085-6096", doi = "10.1016/j.ijhydene.2015.03.083" }
Vasić Anićijević, D. D., Nikolić, V. M., Marčeta Kaninski, M.,& Pašti, I. A.. (2015). Structure, chemisorption properties and electrocatalysis by Pd3Au overlayers on tungsten carbide - A DFT study. in International Journal of Hydrogen Energy, 40(18), 6085-6096. https://doi.org/10.1016/j.ijhydene.2015.03.083
Vasić Anićijević DD, Nikolić VM, Marčeta Kaninski M, Pašti IA. Structure, chemisorption properties and electrocatalysis by Pd3Au overlayers on tungsten carbide - A DFT study. in International Journal of Hydrogen Energy. 2015;40(18):6085-6096. doi:10.1016/j.ijhydene.2015.03.083 .
Vasić Anićijević, Dragana D., Nikolić, Vladimir M., Marčeta Kaninski, Milica, Pašti, Igor A., "Structure, chemisorption properties and electrocatalysis by Pd3Au overlayers on tungsten carbide - A DFT study" in International Journal of Hydrogen Energy, 40, no. 18 (2015):6085-6096, https://doi.org/10.1016/j.ijhydene.2015.03.083 . .