Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction
The adsorption of atomic hydrogen on a platinum monolayer supported on orthorhombic Mo2C(100) surface has been investigated, considering different hydrogen surface coverages. Calculations have been performed using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functio...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2021
- Institución:
- Universidad de Medellín
- Repositorio:
- Repositorio UDEM
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udem.edu.co:11407/5897
- Acceso en línea:
- http://hdl.handle.net/11407/5897
- Palabra clave:
- DFT
Electrocatalysis
HER
Pt
Supported monolayer
TMC
Atoms
Curve fitting
Density functional theory
Hydrogen
Hydrogen evolution reaction
Monolayers
Tungsten carbide
Van der Waals forces
Atomic hydrogen interaction
Catalytic potential
Effect of the support
Electrocatalytic system
Exchange-correlation functionals
Fundamental properties
Platinum monolayers
Van der Waals correction
Platinum
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| dc.title.none.fl_str_mv |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction |
| title |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction |
| spellingShingle |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction DFT Electrocatalysis HER Pt Supported monolayer TMC Atoms Curve fitting Density functional theory Hydrogen Hydrogen evolution reaction Monolayers Tungsten carbide Van der Waals forces Atomic hydrogen interaction Catalytic potential Effect of the support Electrocatalytic system Exchange-correlation functionals Fundamental properties Platinum monolayers Van der Waals correction Platinum |
| title_short |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction |
| title_full |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction |
| title_fullStr |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction |
| title_full_unstemmed |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction |
| title_sort |
Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction |
| dc.subject.spa.fl_str_mv |
DFT Electrocatalysis HER Pt Supported monolayer TMC |
| topic |
DFT Electrocatalysis HER Pt Supported monolayer TMC Atoms Curve fitting Density functional theory Hydrogen Hydrogen evolution reaction Monolayers Tungsten carbide Van der Waals forces Atomic hydrogen interaction Catalytic potential Effect of the support Electrocatalytic system Exchange-correlation functionals Fundamental properties Platinum monolayers Van der Waals correction Platinum |
| dc.subject.keyword.eng.fl_str_mv |
Atoms Curve fitting Density functional theory Hydrogen Hydrogen evolution reaction Monolayers Tungsten carbide Van der Waals forces Atomic hydrogen interaction Catalytic potential Effect of the support Electrocatalytic system Exchange-correlation functionals Fundamental properties Platinum monolayers Van der Waals correction Platinum |
| description |
The adsorption of atomic hydrogen on a platinum monolayer supported on orthorhombic Mo2C(100) surface has been investigated, considering different hydrogen surface coverages. Calculations have been performed using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and a D3 van der Waals corrections. The theoretical insight has been gained into atomic hydrogen interaction with Pt monolayer, supported on both molybdenum and well-studied tungsten carbide, and considering hydrogen surface coverage. Fundamental properties of Pt adlayer depend on the support, affecting hydrogen evolution activity of the resulting systems. At low hydrogen coverage all systems, with the exception of Pt supported on the molybdenum-terminated Mo2C, adsorb H comparably to a pristine Pt(111) surface and their high activity for the hydrogen evolution reaction is predicted. At higher coverages supported Pt monolayers interact with atomic hydrogen unlike the Pt(111), suggesting that the activity of the supported and unsupported platinum toward hydrogen evolution reaction have different origins. Furthermore, the position of the supported platinum monolayers on the volcano curve is a function of the surface coverage, more so than for extended metal surfaces. Therefore, hydrogen surface coverage is a key variable to understand the catalytic potential, approaching towards an improved model for screening of electrocatalytic systems. © 2020 Elsevier Ltd |
| publishDate |
2021 |
| dc.date.accessioned.none.fl_str_mv |
2021-02-05T14:57:38Z |
| dc.date.available.none.fl_str_mv |
2021-02-05T14:57:38Z |
| dc.date.none.fl_str_mv |
2021 |
| dc.type.eng.fl_str_mv |
Article |
| dc.type.coarversion.fl_str_mv |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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http://purl.org/coar/resource_type/c_6501 http://purl.org/coar/resource_type/c_2df8fbb1 |
| dc.type.driver.none.fl_str_mv |
info:eu-repo/semantics/article |
| dc.identifier.issn.none.fl_str_mv |
134686 |
| dc.identifier.uri.none.fl_str_mv |
http://hdl.handle.net/11407/5897 |
| dc.identifier.doi.none.fl_str_mv |
10.1016/j.electacta.2020.137598 |
| identifier_str_mv |
134686 10.1016/j.electacta.2020.137598 |
| url |
http://hdl.handle.net/11407/5897 |
| dc.language.iso.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.isversionof.none.fl_str_mv |
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85097901047&doi=10.1016%2fj.electacta.2020.137598&partnerID=40&md5=62b7467149e51c0d17bf5393161f0688 |
| dc.relation.citationvolume.none.fl_str_mv |
368 |
| dc.relation.references.none.fl_str_mv |
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Phys., 26, pp. 532-541 Marković P. N. Ross, N., Surface science studies of model fuel cell electrocatalysts (2002) Surf. Sci. Rep., 45, pp. 117-229 Yang, C.-J., An impending platinum crisis and its implications for the future of the automobile (2009) Energy Policy, 37, pp. 1805-1808 Gordon, R.B., Bertram, M., Graedel, T.E., Metal stocks and sustainability (2006) Proc. Natl. Acad. Sci. USA, 103, pp. 1209-1214 Esposito, D.V., Hunt, S.T., Stottlemyer, A.L., Dobson, K.D., McCandless, B.E., Birkmire, R.W., Chen, J.G., Low-cost hydrogen-evolution catalysts based on monolayer platinum on tungsten monocarbide substrates (2010) Angew. Chem. Int. Ed., 49, pp. 9859-9862 Esposito, D.V., Hunt, S.T., Kimmel, Y.C., Chen, J.G., A new class of electrocatalysts for hydrogen production from water electrolysis: metal monolayers supported on low-cost transition metal carbides (2012) J. Am. Chem. Soc., 134, pp. 3025-3033 Levy, R.B., Boudart, M., Platinum-like behavior of tungsten carbide in surface catalysis (1973) Science, 181, pp. 547-549. , (80-.) Weidman, M.C., Esposito, D.V., Hsu, Y.-C., Chen, J.G., Comparison of electrochemical stability of transition metal carbides (WC, W2C, Mo2C) over a wide pH range (2012) J. Power Sources, 202, pp. 11-17 Gómez-Marín, A.M., Ticianelli, E.A., Analysis of the electrocatalytic activity of α-molybdenum carbide thin porous electrodes toward the hydrogen evolution reaction (2016) Electrochim. Acta, 220, pp. 363-372 Esposito, D.V., Chen, J.G., Monolayer platinum supported on tungsten carbides as low-cost electrocatalysts: opportunities and limitations (2011) Energy Environ. Sci., 4, p. 3900 Kelly, T.G., Lee, K.X., Chen, J.G., Pt-modified molybdenum carbide for the hydrogen evolution reaction: from model surfaces to powder electrocatalysts (2014) J. Power Sources, 271, pp. 76-81 Ma, C., Liu, T., Chen, L., A computational study of H2 dissociation and CO adsorption on the PtML/WC(0001) surface (2010) Appl. Surf. Sci., 256, pp. 7400-7405 Vasić, D.D., Pašti, I.A., Mentus, S.V., DFT study of platinum and palladium overlayers on tungsten carbide: structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction (2013) Int. J. Hydrogen Energy, 38, pp. 5009-5018 Vasić Anićijević, D.D., Nikolić, V.M., Marčeta-Kaninski, M.P., Pašti, I.A., Is platinum necessary for efficient hydrogen evolution? - DFT study of metal monolayers on tungsten carbide (2013) Int. J. 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Phys., 149 Jimenez-Orozco, C., Florez, E., Vines, F., Rodriguez, J.A., Illas, F., Critical hydrogen coverage effect on the hydrogenation of ethylene catalyzed by δ-MoC(001): an ab initio thermodynamic and kinetic study (2020) ACS Catal., 10, pp. 6213-6222 Trasatti, S., The electrode potential (1980) Comprehensive Treatise of Electrochemistry. Volume 1: Double Layer, pp. 45-83. , J. O'M. Bokris B.E. Conway E. Yeager Springer Science + Business Media New York |
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Elsevier Ltd |
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Facultad de Ciencias Básicas |
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Elsevier Ltd |
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Electrochimica Acta |
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20212021-02-05T14:57:38Z2021-02-05T14:57:38Z134686http://hdl.handle.net/11407/589710.1016/j.electacta.2020.137598The adsorption of atomic hydrogen on a platinum monolayer supported on orthorhombic Mo2C(100) surface has been investigated, considering different hydrogen surface coverages. Calculations have been performed using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and a D3 van der Waals corrections. The theoretical insight has been gained into atomic hydrogen interaction with Pt monolayer, supported on both molybdenum and well-studied tungsten carbide, and considering hydrogen surface coverage. Fundamental properties of Pt adlayer depend on the support, affecting hydrogen evolution activity of the resulting systems. At low hydrogen coverage all systems, with the exception of Pt supported on the molybdenum-terminated Mo2C, adsorb H comparably to a pristine Pt(111) surface and their high activity for the hydrogen evolution reaction is predicted. At higher coverages supported Pt monolayers interact with atomic hydrogen unlike the Pt(111), suggesting that the activity of the supported and unsupported platinum toward hydrogen evolution reaction have different origins. Furthermore, the position of the supported platinum monolayers on the volcano curve is a function of the surface coverage, more so than for extended metal surfaces. Therefore, hydrogen surface coverage is a key variable to understand the catalytic potential, approaching towards an improved model for screening of electrocatalytic systems. © 2020 Elsevier LtdengElsevier LtdFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85097901047&doi=10.1016%2fj.electacta.2020.137598&partnerID=40&md5=62b7467149e51c0d17bf5393161f0688368Youn, D.H., Han, S., Kim, J.Y., Kim, J.Y., Park, H., Choi, S.H., Lee, J.S., Highly active and stable hydrogen evolution electrocatalysts based on molybdenum compounds on carbon nanotube-graphene hybrid support (2014) ACS Nano, 8, pp. 5164-5173Zheng, Y., Jiao, Y., Jaroniec, M., Qiao, S.Z., Advancing the electrochemistry of the hydrogen – evolution reaction through combining experiment (2015) Angew. Chem. – Int. Ed., 54, pp. 52-65Nørskov, J.K., Bligaard, T., Logadottir, A., Kitchin, J.R., Chen, J.G., Pandelov, S., Stimming, U., Trends in the exchange current for hydrogen evolution (2005) J. Electrochem. Soc., 152, p. J23Trasatti, S., Work function, electronegativity, and electrochemical behaviour of metals. III. Electrolytic hydrogen evolution in acid solutions (1972) J. Electroanal. Chem., 39, pp. 163-184Conway, B.E., Bockris, J.O., Electrolytic hydrogen evolution kinetics and its relation to the electronic and adsorptive properties of the metal (1957) J. Chem. Phys., 26, pp. 532-541Marković P. N. Ross, N., Surface science studies of model fuel cell electrocatalysts (2002) Surf. Sci. Rep., 45, pp. 117-229Yang, C.-J., An impending platinum crisis and its implications for the future of the automobile (2009) Energy Policy, 37, pp. 1805-1808Gordon, R.B., Bertram, M., Graedel, T.E., Metal stocks and sustainability (2006) Proc. Natl. Acad. Sci. USA, 103, pp. 1209-1214Esposito, D.V., Hunt, S.T., Stottlemyer, A.L., Dobson, K.D., McCandless, B.E., Birkmire, R.W., Chen, J.G., Low-cost hydrogen-evolution catalysts based on monolayer platinum on tungsten monocarbide substrates (2010) Angew. 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Yeager Springer Science + Business Media New YorkElectrochimica ActaDFTElectrocatalysisHERPtSupported monolayerTMCAtomsCurve fittingDensity functional theoryHydrogenHydrogen evolution reactionMonolayersTungsten carbideVan der Waals forcesAtomic hydrogen interactionCatalytic potentialEffect of the supportElectrocatalytic systemExchange-correlation functionalsFundamental propertiesPlatinum monolayersVan der Waals correctionPlatinumNot all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reactionArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Koverga, A.A., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, ColombiaFlórez, E., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, ColombiaJimenez-Orozco, C., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, ColombiaRodriguez, J.A., Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973, United Stateshttp://purl.org/coar/access_right/c_16ecKoverga A.A.Flórez E.Jimenez-Orozco C.Rodriguez J.A.11407/5897oai:repository.udem.edu.co:11407/58972021-02-05 09:57:38.512Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co |