Mostrar el registro sencillo del ítem
Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction
dc.contributor.author | Koverga A.A | |
dc.contributor.author | Flórez E | |
dc.contributor.author | Rodriguez J.A. | |
dc.date.accessioned | 2022-09-14T14:33:59Z | |
dc.date.available | 2022-09-14T14:33:59Z | |
dc.date.created | 2021 | |
dc.identifier.issn | 3603199 | |
dc.identifier.uri | http://hdl.handle.net/11407/7546 | |
dc.description | The adsorption of atomic H and H2 on copper mono- and submonolayers supported on hexagonal WC(0001) surfaces has been investigated using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and D2 van der Waals corrections. Results evidence the impact of the termination of the carbide substrate on fundamental properties of Cu adatoms, and, hence, on the stability of molecular and atomic hydrogen, defining copper's catalytic activity for hydrogen evolution reaction. Using H adsorption energy as a descriptor, catalytic activity of Cu adlayers for hydrogen evolution reaction was estimated using traditional volcano curves and a curve, obtained at low hydrogen coverage. Obtained results evidence that copper adlayers supported on the WC may present a viable low-cost alternative to noble metal-based catalysts, with improved catalytic activity compared to that of copper. This, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties. © 2021 Hydrogen Energy Publications LLC | eng |
dc.language.iso | eng | |
dc.publisher | Elsevier Ltd | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85108200406&doi=10.1016%2fj.ijhydene.2021.05.055&partnerID=40&md5=c757a08ef57e304ae33d6bba99d1afbc | |
dc.source | International Journal of Hydrogen Energy | |
dc.title | Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction | |
dc.type | Article | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.publisher.program | Ciencias Básicas | |
dc.type.spa | Artículo | |
dc.identifier.doi | 10.1016/j.ijhydene.2021.05.055 | |
dc.subject.keyword | Cu | eng |
dc.subject.keyword | DFT | eng |
dc.subject.keyword | Electrocatalysis | eng |
dc.subject.keyword | HER | eng |
dc.subject.keyword | Supported monolayer | eng |
dc.subject.keyword | TMC | eng |
dc.publisher.faculty | Facultad de Ciencias Básicas | |
dc.affiliation | Koverga, A.A., Grupo de Investigación Mat&Mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia | |
dc.affiliation | Flórez, E., Grupo de Investigación Mat&Mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia | |
dc.affiliation | Rodriguez, J.A., Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973, United States | |
dc.relation.references | Youn, D.H., Han, S., Kim, J.Y., Kim, J.Y., Park, H., Choi, S.H., Highly active and stable hydrogen evolution electrocatalysts based on molybdenum compounds on carbon nanotube-graphene hybrid support (2014) ACS Nano, 8, pp. 5164-5173 | |
dc.relation.references | Zheng, 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. 52-65 | |
dc.relation.references | Ni, M., Leung, M.K.H., Leung, D.Y.C., Sumathy, K., A review and recent developments in photocatalytic water-splitting using TiO2 for hydrogen production (2007) Renew Sustain Energy Rev, 11, pp. 401-425 | |
dc.relation.references | Kudo, A., Miseki, Y., Heterogeneous photocatalyst materials for water splitting (2009) Chem Soc Rev, 38, pp. 253-278 | |
dc.relation.references | Levy, R.B., Boudart, M., Platinum-like behavior of tungsten carbide in surface catalysis (1973) Science, 181, pp. 547-549 | |
dc.relation.references | Weigert, E.C., Zellner, M.B., Stottlemyer, A.L., Chen, J.G., A combined surface science and electrochemical study of tungsten carbides as anode electrocatalysts (2007) Top Catal, 46, pp. 349-357 | |
dc.relation.references | Brady, C.D.A., Rees, E.J., Burstein, G.T., Electrocatalysis by nanocrystalline tungsten carbides and the effects of codeposited silver (2008) J Power Sources, 179, pp. 17-26 | |
dc.relation.references | Ganesan, R., Ham, D.J., Lee, J.S., Platinized mesoporous tungsten carbide for electrochemical methanol oxidation (2007) Electrochem Commun, 9, pp. 2576-2579 | |
dc.relation.references | McIntyre, D., Burstein, G., Vossen, A., Effect of carbon monoxide on the electrooxidation of hydrogen by tungsten carbide (2002) J Power Sources, 107, pp. 67-73 | |
dc.relation.references | Rodriguez, J.A., Evans, J., Feria, L., Vidal, A.B., Liu, P., Nakamura, K., CO2 hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: production of CO, methanol, and methane (2013) J Catal, 307, pp. 162-169 | |
dc.relation.references | Esposito, D.V., Chen, J.G., Monolayer platinum supported on tungsten carbides as low-cost electrocatalysts: opportunities and limitations (2011) Energy Environ Sci, 4, pp. 3900-3912 | |
dc.relation.references | Hu, F., Cui, G., Wei, Z., Shen, P.K., Improved kinetics of ethanol oxidation on Pd catalysts supported on tungsten carbides/carbon nanotubes (2008) Electrochem Commun, 10, pp. 1303-1306 | |
dc.relation.references | Gómez-Marín, A.M., Ticianelli, E.A., Effect of transition metals in the hydrogen evolution electrocatalytic activity of molybdenum carbide (2017) Appl Catal B Environ, 209, pp. 600-610 | |
dc.relation.references | Chen, M., Ma, Y., Zhou, Y., Liu, C., Qin, Y., Fang, Y., Influence of transition metal on the hydrogen evolution reaction over nano-molybdenum-carbide catalyst (2018) Catalysts, 8, p. 294 | |
dc.relation.references | Koverga, A.A., Gómez-Marín, A.M., Dorkis, L., Flórez, E., Ticianelli, E.A., Role of transition metals on TM/Mo2C composites: hydrogen evolution activity in mildly acidic and alkaline media (2020) ACS Appl Mater Interfaces, 12, pp. 27150-27165 | |
dc.relation.references | 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 Hydrogen Energy, 38, pp. 16071-16079 | |
dc.relation.references | Björketun, M.E., Bondarenko, A.S., Abrams, B.L., Chorkendorff, I., Rossmeisl, J., Screening of electrocatalytic materials for hydrogen evolution (2010) Phys Chem Chem Phys, 12, pp. 10536-10541 | |
dc.relation.references | Nørskov, J.K., Bligaard, T., Logadottir, A., Kitchin, J.R., Chen, J.G., Pandelov, S., Trends in the exchange current for hydrogen evolution (2005) J Electrochem Soc, 152, p. J23 | |
dc.relation.references | Michalsky, R., Zhang, Y.J., Peterson, A.A., Trends in the hydrogen evolution activity of metal carbide catalysts (2014) ACS Catal, 4, pp. 1274-1278 | |
dc.relation.references | Trasatti, S., Work function, electronegativity, and electrochemical behaviour of metals: III. Electrolytic hydrogen evolution in acid solutions (1972) J Electroanal Chem, 39, pp. 163-184 | |
dc.relation.references | Kresse, G., Hafner, J., Ab initio molecular dynamics for liquid metals (1993) Phys Rev B, 47, pp. 558-561 | |
dc.relation.references | Kresse, G., Hafner, J., Ab initio molecular-dynamics simulation of the liquid-metamorphous- semiconductor transition in germanium (1994) Phys Rev B, 49, pp. 14251-14269 | |
dc.relation.references | Kresse, G., Furthmüller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set (1996) Phys Rev B Condens Matter, 54, pp. 11169-11186 | |
dc.relation.references | Kresse, G., Furthmüller, J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set (1996) Comput Mater Sci, 6, pp. 15-50 | |
dc.relation.references | Monkhorst, H.J., Pack, J.D., Special points for Brillouin-zone integrations (1976) Phys Rev B, 13, pp. 5188-5192 | |
dc.relation.references | Methfessel, M., Paxton, A.T., High-precision sampling for Brillouin-zone integration in metals (1989) Phys Rev B, 40, pp. 3616-3621 | |
dc.relation.references | Blöchl, P.E., Projector augmented-wave method (1994) Phys Rev B, 50, pp. 17953-17979 | |
dc.relation.references | Joubert, D., From ultrasoft pseudopotentials to the projector augmented-wave method (1999) Phys Rev B Condens Matter, 59, pp. 1758-1775 | |
dc.relation.references | Perdew, J.P., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys Rev Lett, 77, pp. 3865-3868 | |
dc.relation.references | Grimme, S., Accurate description of van der Waals complexes by density functional theory including empirical corrections (2004) J Comput Chem, 25, pp. 1463-1473 | |
dc.relation.references | Koverga, A.A., Flórez, E., Dorkis, L., Rodriguez, J.A., Promoting effect of tungsten carbide on the catalytic activity of Cu for CO2 reduction (2020) Phys Chem Chem Phys, 22, pp. 13666-13679 | |
dc.relation.references | Bader, R.F.W., Atoms in molecules: a quantum theory (1990), Oxford University Press Oxford, U.K | |
dc.relation.references | Henkelman, G., Arnaldsson, A., Jónsson, H., A fast and robust algorithm for Bader decomposition of charge density (2006) Comput Mater Sci, 36, pp. 354-360 | |
dc.relation.references | Koverga, A.A., Frank, S., Koper, M.T.M., Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces (2013) Electrochim Acta, 101, pp. 244-253 | |
dc.relation.references | Koverga, A.A., Flórez, E., Dorkis, L., Rodriguez, J.A., CO, CO2, and H2 interactions with (0001) and (001) tungsten carbide surfaces: importance of carbon and metal sites (2019) J Phys Chem C, 123, pp. 8871-8883 | |
dc.relation.references | Momma, K., Izumi, F., VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data (2011) J Appl Crystallogr, 44, pp. 1272-1276 | |
dc.relation.references | Humphrey, W., Dalke, A., Schulten, K., VMD: visual molecular dynamics (1996) J Mol Graph, 14, pp. 33-38 | |
dc.relation.references | Henkelman, G., Uberuaga, B.P., Jónsson, H., Climbing image nudged elastic band method for finding saddle points and minimum energy paths (2000) J Chem Phys, 113, pp. 9901-9904 | |
dc.relation.references | Henkelman, G., Jónsson, H., Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points (2000) J Chem Phys, 113, pp. 9978-9985 | |
dc.relation.references | Wannakao, S., Artrith, N., Limtrakul, J., Kolpak, A.M., Engineering transition-metal-coated tungsten carbides for efficient and selective electrochemical reduction of CO2 to methane (2015) ChemSusChem, 8, pp. 2745-2751 | |
dc.relation.references | Wannakao, S., Artrith, N., Limtrakul, J., Kolpak, A.M., Catalytic activity and product selectivity trends for carbon dioxide electroreduction on transition metal-coated tungsten carbides (2017) J Phys Chem C, 121, pp. 20306-20314 | |
dc.relation.references | Xu, W., Horsfield, A.P., Wearing, D., Lee, P.D., First-principles calculation of Mg/MgO interfacial free energies (2015) J Alloys Compd, 650, pp. 228-238 | |
dc.relation.references | Koverga, A.A., Flórez, E., Jimenez-Orozco, C., Rodriguez, J.A., 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 (2021) Electrochim Acta, 368, p. 137598 | |
dc.relation.references | Yan, K., Kim, S.K., Khorshidi, A., Guduru, P.R., Peterson, A.A., High elastic strain directly tunes the hydrogen evolution reaction on tungsten carbide (2017) J Phys Chem C, 121, pp. 6177-6183 | |
dc.relation.references | Yan, K., Maark, T.A., Khorshidi, A., Sethuraman, V.A., Peterson, A.A., Guduru, P.R., The influence of elastic strain on catalytic activity in the hydrogen evolution reaction (2016) Angew Chem, 128, pp. 6283-6289 | |
dc.relation.references | 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 | |
dc.relation.references | Kitchin, J.R., Nørskov, J.K., Barteau, M.A., Chen, J.G., Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces (2004) Phys Rev Lett, 93, p. 156801 | |
dc.relation.references | Posada-Pérez, S., Viñes, F., Rodríguez, J.A., Illas, F., Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces (2015) J Chem Phys, 143, p. 114704 | |
dc.relation.references | Hammer, B., Nørskov, J.K., Electronic factors determining the reactivity of metal surfaces (1995) Surf Sci, 343, pp. 211-220 | |
dc.relation.references | Norskov, J.K., Abild-Pedersen, F., Studt, F., Bligaard, T., Density functional theory in surface chemistry and catalysis (2011) Proc Natl Acad Sci Unit States Am, 108, pp. 937-943 | |
dc.relation.references | Li, F., Han, G.-F., Noh, H.-J., Jeon, J.-P., Ahmad, I., Chen, S., Balancing hydrogen adsorption/desorption by orbital modulation for efficient hydrogen evolution catalysis (2019) Nat Commun, 10, p. 4060 | |
dc.relation.references | Chen, Z., Song, Y., Cai, J., Zheng, X., Han, D., Wu, Y., Tailoring the d-band centers enables Co 4 N nanosheets to Be highly active for hydrogen evolution catalysis (2018) Angew Chem, 130, pp. 5170-5174 | |
dc.relation.references | Schnur, S., Groß, A., Strain and coordination effects in the adsorption properties of early transition metals: a density-functional theory study (2010) Phys Rev B, 81 | |
dc.relation.references | Lasia, A., Mechanism and kinetics of the hydrogen evolution reaction (2019) Int J Hydrogen Energy, 44, pp. 19484-19518 | |
dc.relation.references | Dubouis, N., Grimaud, A., The hydrogen evolution reaction: from material to interfacial descriptors (2019) Chem Sci, 10, pp. 9165-9181 | |
dc.relation.references | Zeradjanin, A.R., Polymeros, G., Toparli, C., Ledendecker, M., Hodnik, N., Erbe, A., What is the trigger for the hydrogen evolution reaction? – towards electrocatalysis beyond the Sabatier principle (2020) Phys Chem Chem Phys, 22, pp. 8768-8780 | |
dc.relation.references | Bligaard, T., Nørskov, J.K., Dahl, S., Matthiesen, J., Christensen, C.H., Sehested, J., The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis (2004) J Catal, 224, pp. 206-217 | |
dc.relation.references | 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 | |
dc.relation.references | Sabatier, F., La catalyse en chimie organique (1920), Berauge Paris | |
dc.relation.references | Greeley, J., Jaramillo, T.F., Bonde, J., Chorkendorff, I., Nørskov, J.K., Computational high-throughput screening of electrocatalytic materials for hydrogen evolution (2006) Nat Mater, 5, pp. 909-913 | |
dc.relation.references | Sheng, W., Myint, M., Chen, J.G., Yan, Y., Correlating the hydrogen evolution reaction activity in alkaline electrolytes with the hydrogen binding energy on monometallic surfaces (2013) Energy Environ Sci, 6, pp. 1509-1512 | |
dc.relation.references | Huang, H.-C., Zhao, Y., Wang, J., Li, J., Chen, J., Fu, Q., Rational design of an efficient descriptor for single-atom catalysts in the hydrogen evolution reaction (2020) J Mater Chem, 8, pp. 9202-9208 | |
dc.relation.references | Bonde, J., Moses, P.G., Jaramillo, T.F., Nørskov, J.K., Chorkendorff, I., Hydrogen evolution on nano-particulate transition metal sulfides (2009) Faraday Discuss, 140, pp. 219-231 | |
dc.relation.references | Merki, D., Vrubel, H., Rovelli, L., Fierro, S., Hu, X., Fe, Co, and Ni ions promote the catalytic activity of amorphous molybdenum sulfide films for hydrogen evolution (2012) Chem Sci, 3, pp. 2515-2525 | |
dc.relation.references | Zheng, Y., Jiao, Y., Li, L.H., Xing, T., Chen, Y., Jaroniec, M., Toward design of synergistically active carbon-based catalysts for electrocatalytic hydrogen evolution (2014) ACS Nano, 8, pp. 5290-5296 | |
dc.relation.references | Gokhale, A.A., Dumesic, J.A., Mavrikakis, M., Unpublished results | |
dc.relation.references | Atkins, P.W., (1998) Physical chemistry, 485, pp. 925-942. , 6th ed. Oxford University Press Oxford | |
dc.relation.references | Tong, Y.J., Wu, S.Y., Chen, H.T., Adsorption and reaction of CO and H2O on WC(0001) surface: a first-principles investigation (2018) Appl Surf Sci, 428, pp. 579-585 | |
dc.relation.references | Zheng, W., Chen, L., Ma, C., Density functional study of H2O adsorption and dissociation on WC(0001) (2014) Comput Theor Chem, 1039, pp. 75-80 | |
dc.relation.references | 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 | |
dc.relation.references | Bockris, J.O., Pentland, N., The mechanism of hydrogen evolution at copper cathodes in aqueous solutions (1952) Trans Faraday Soc, 48, p. 833 | |
dc.relation.references | Yates, J.L.R., Spikes, G.H., Jones, G., Platinum-carbide interactions: core-shells for catalytic use (2015) Phys Chem Chem Phys, 17, pp. 4250-4258 | |
dc.relation.references | Ge, C., Jiang, P., Cui, W., Pu, Z., Xing, Z., Asiri, A.M., Shape-controllable synthesis of Mo2C nanostructures as hydrogen evolution reaction electrocatalysts with high activity (2014) Electrochim Acta, 134, pp. 182-186 | |
dc.relation.references | Philipsen, P.H.T., Baerends, E.J., Cohesive energy of 3 d transition metals: density functional theory atomic and bulk calculations (1996) Phys Rev B, 54, pp. 5326-5333 | |
dc.relation.references | Ambrosetti, A., Silvestrelli, P.L., Cohesive properties of noble metals by van der Waals–corrected density functional theory: Au, Ag, and Cu as case studies (2016) Phys Rev B, 94 | |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/article | |
dc.identifier.reponame | reponame:Repositorio Institucional Universidad de Medellín | |
dc.identifier.repourl | repourl:https://repository.udem.edu.co/ | |
dc.identifier.instname | instname:Universidad de Medellín |
Ficheros en el ítem
Ficheros | Tamaño | Formato | Ver |
---|---|---|---|
No hay ficheros asociados a este ítem. |
Este ítem aparece en la(s) siguiente(s) colección(ones)
-
Indexados Scopus [1632]