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Promoting effect of tungsten carbide on the catalytic activity of Cu for CO2reduction
dc.creator | Koverga A.A. | |
dc.creator | Flórez E. | |
dc.creator | Dorkis L. | |
dc.creator | Rodriguez J.A. | |
dc.date | 2020 | |
dc.date.accessioned | 2021-02-05T14:58:30Z | |
dc.date.available | 2021-02-05T14:58:30Z | |
dc.identifier.issn | 14639076 | |
dc.identifier.uri | http://hdl.handle.net/11407/5996 | |
dc.description | The adsorption of H, CO2, HCOO, O and CO on copper monolayers and submonolayers supported on hexagonal WC(0001) surfaces has been investigated. Calculations have been performed using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional and D2 van der Waals corrections. In addition, dipole corrections were also included. The catalytic properties of supported Cu on both carbon- and metal-terminated WC(0001) surfaces were explored. On carbon-terminated WC(0001) surfaces, Cu tends to be oxidized, while on the metallic terminated surface, it gains charge. The results indicate that all studied Cu/WC(0001) surfaces bind all adsorbates stronger than the extended Cu(111). For CO, the binding energy is so large in some cases (1.6-2.2 eV) that it could potentially lead to catalyst deactivation. Nevertheless, surfaces with an adsorbed Cu monolayer, CuML, are less prone to this deactivation, since there are not WC surface atoms; and thus, the contribution of strong CO adsorption from the support does not play a role. Energy barriers for HCOO formation, relative to direct dissociation barriers of CO2, indicate that a hydrogen-assisted reduction path is more likely to occur on Cu/WC(0001) materials, with CuML/metallic termination being the most active system for this reaction path. On the other hand, CO2 adsorption on CuML surfaces is slightly weaker on a C-terminated surface than on a metal-terminated surface, although both surfaces have similar dissociation barriers. This fact together with the weaker CO adsorption on CuML/C-terminated WC(0001) than on metal-terminated WC(0001) suggests that the former system may be a better catalyst for CO2 reduction, due to the lower surface poisoning by the CO2 dissociation products. Possible deactivation of Cu/WC(0001) materials may be prevented by the introduction of hydrogen into the system, thus promoting the formation of HCOO and avoiding CO and O formation. © 2020 the Owner Societies. | |
dc.language.iso | eng | |
dc.publisher | Royal Society of Chemistry | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087097413&doi=10.1039%2fd0cp00358a&partnerID=40&md5=f9ef8e6b8bf2ab62de90977273bf3151 | |
dc.source | Physical Chemistry Chemical Physics | |
dc.title | Promoting effect of tungsten carbide on the catalytic activity of Cu for CO2reduction | |
dc.type | Article | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.identifier.doi | 10.1039/d0cp00358a | |
dc.subject.keyword | Adsorption | eng |
dc.subject.keyword | Binding energy | eng |
dc.subject.keyword | Carbon | eng |
dc.subject.keyword | Carbon dioxide | eng |
dc.subject.keyword | Catalyst activity | eng |
dc.subject.keyword | Catalyst deactivation | eng |
dc.subject.keyword | Catalyst poisoning | eng |
dc.subject.keyword | Copper | eng |
dc.subject.keyword | Density functional theory | eng |
dc.subject.keyword | Dissociation | eng |
dc.subject.keyword | Monolayers | eng |
dc.subject.keyword | Tungsten carbide | eng |
dc.subject.keyword | Van der Waals forces | eng |
dc.subject.keyword | Catalytic properties | eng |
dc.subject.keyword | Dissociation barrier | eng |
dc.subject.keyword | Dissociation products | eng |
dc.subject.keyword | Perdew-Burke-Ernzerhof exchange-correlation functional | eng |
dc.subject.keyword | Promoting effect | eng |
dc.subject.keyword | Reaction paths | eng |
dc.subject.keyword | Surface poisoning | eng |
dc.subject.keyword | Van der Waals correction | eng |
dc.subject.keyword | Copper compounds | eng |
dc.relation.citationvolume | 22 | |
dc.relation.citationissue | 24 | |
dc.relation.citationstartpage | 13666 | |
dc.relation.citationendpage | 13679 | |
dc.publisher.faculty | Facultad de Ciencias Básicas | spa |
dc.affiliation | Koverga, A.A., Universidad Nacional de Colombia Sede Medellín, Facultad de Minas, Departamento de Materiales y Minerales, Grupo de Investigación en Catálisis y Nanomateriales, Medellín, Colombia, Universidad de Medellín, Facultad de Ciencias Básicas, Grupo de Investigación Matandmpac, Medellín, Colombia | |
dc.affiliation | Flórez, E., Universidad de Medellín, Facultad de Ciencias Básicas, Grupo de Investigación Matandmpac, Medellín, Colombia | |
dc.affiliation | Dorkis, L., Universidad Nacional de Colombia Sede Medellín, Facultad de Minas, Departamento de Materiales y Minerales, Grupo de Investigación en Catálisis y Nanomateriales, Medellín, Colombia | |
dc.affiliation | Rodriguez, J.A., Chemistry Department, Brookhaven National Laboratory, Upton, NY, United States | |
dc.relation.references | Pera-Titus, M., (2014) Chem. Rev., 114, pp. 1413-1492 | |
dc.relation.references | Yang, H., Xu, Z., Fan, M., Gupta, R., Slimane, R.B., Bland, A.E., Wright, I., (2008) J. Environ. Sci., 20, pp. 14-27 | |
dc.relation.references | MacDowell, N., Florin, N., Buchard, A., Hallett, J., Galindo, A., Jackson, G., Adjiman, C.S., Fennell, P., (2010) Energy Environ. Sci., 3, pp. 1645-1669 | |
dc.relation.references | Darensbourg, D.J., (2010) Inorg. Chem., 49, pp. 10765-10780 | |
dc.relation.references | Dibenedetto, A., Angelini, A., Stufano, P., (2014) J. Chem. Technol. Biotechnol., 89, pp. 334-353 | |
dc.relation.references | Corsten, M., Ramírez, A., Shen, L., Koornneef, J., Faaij, A., (2013) Int. J. Greenhouse Gas Control, 13, pp. 59-71 | |
dc.relation.references | Boix, A.V., Ulla, M.A., Petunchi, J.O., (1996) J. Catal., 162, pp. 239-249 | |
dc.relation.references | Alayoglu, S., Beaumont, S.K., Zheng, F., Pushkarev, V.V., Zheng, H., Iablokov, V., Liu, Z., Somorjai, G.A., (2011) Top. Catal., 54, pp. 778-785 | |
dc.relation.references | Hori, Y., Kikuchi, K., Suzuki, S., (1985) Chem. Lett., pp. 1695-1698 | |
dc.relation.references | Hori, Y., Takahashi, R., Yoshinami, Y., Murata, A., (1997) J. Phys. Chem. B, 101, pp. 7075-7081 | |
dc.relation.references | Sagar, G.V., Rao, P.V.R., Srikanth, C.S., Chary, K.V.R., (2006) J. Phys. Chem. B, 110, pp. 13881-13888 | |
dc.relation.references | Van Den Berg, R., Zečević, J., Sehested, J., Helveg, S., De Jongh, P.E., De Jong, K.P., (2016) Catal. Today, 272, pp. 87-93 | |
dc.relation.references | Posada-Pérez, S., Ramírez, P.J., Evans, J., Viñes, F., Liu, P., Illas, F., Rodriguez, J.A., (2016) J. Am. Chem. Soc., 138, pp. 8269-8278 | |
dc.relation.references | Rodriguez, J.A., Evans, J., Feria, L., Vidal, A.B., Liu, P., Nakamura, K., Illas, F., (2013) J. Catal., 307, pp. 162-169 | |
dc.relation.references | Vidal, A.B., Feria, L., Evans, J., Takahashi, Y., Liu, P., Nakamura, K., Illas, F., Rodriguez, J.A., (2012) J. Phys. Chem. Lett., 3, pp. 2275-2280 | |
dc.relation.references | Levy, R.B., Boudart, M., (1973) Science, 181, pp. 547-549 | |
dc.relation.references | Patterson, P.M., Das, T.K., Davis, B.H., (2003) Appl. Catal., A, 251, pp. 449-455 | |
dc.relation.references | Liu, P., Rodriguez, J.A., (2006) J. Phys. Chem. B, 110, pp. 19418-19425 | |
dc.relation.references | Schweitzer, N.M., Schaidle, J.A., Ezekoye, O.K., Pan, X., Linic, S., Thompson, L.T., (2011) J. Am. Chem. Soc., 133, pp. 2378-2381 | |
dc.relation.references | Porosoff, M.D., Yang, X., Boscoboinik, J.A., Chen, J.G., (2014) Angew. Chem., Int. Ed., 53, pp. 6705-6709 | |
dc.relation.references | Ono, L.K., Sudfeld, D., Roldan Cuenya, B., (2006) Surf. Sci., 600, pp. 5041-5050 | |
dc.relation.references | Qi, K.Z., Wang, G.C., Zheng, W.J., (2013) Surf. Sci., 614, pp. 53-63 | |
dc.relation.references | Kunkel, C., Viñes, F., Illas, F., (2016) Energy Environ. Sci., 9, pp. 141-144 | |
dc.relation.references | Posada-Pérez, S., Viñes, F., Ramirez, P.J., Vidal, A.B., Rodriguez, J.A., Illas, F., (2014) Phys. Chem. Chem. Phys., 16, pp. 14912-14921 | |
dc.relation.references | Li, N., Chen, X., Ong, W.J., MacFarlane, D.R., Zhao, X., Cheetham, A.K., Sun, C., (2017) Acs Nano, 11, pp. 10825-10833 | |
dc.relation.references | Leitner, W., (1995) Angew. Chem., Int. Ed. Engl., 34, pp. 2207-2221 | |
dc.relation.references | Grabow, L.C., Mavrikakis, M., (2011) Acs Catal., 1, pp. 365-384 | |
dc.relation.references | Choudhury, J., (2012) ChemCatChem, 4, pp. 609-611 | |
dc.relation.references | Li, Y.N., Ma, R., He, L.N., Diao, Z.F., (2014) Catal. Sci. Technol., 4, pp. 1498-1512 | |
dc.relation.references | Posada-Pérez, S., Viñes, F., Rodriguez, J.A., Illas, F., (2015) Top. Catal., 58, pp. 159-173 | |
dc.relation.references | Posada-Pérez, S., Ramírez, P.J., Gutiérrez, R.A., Stacchiola, D.J., Viñes, F., Liu, P., Illas, F., Rodriguez, J.A., (2016) Catal. Sci. Technol., 6, pp. 6766-6777 | |
dc.relation.references | Koverga, A.A., Flórez, E., Dorkis, L., Rodriguez, J.A., (2019) J. Phys. Chem. C, 123, pp. 8871-8883 | |
dc.relation.references | Dubois, J.-L., Sayama, K., Arakawa, H., (1992) Chem. Lett., pp. 5-8 | |
dc.relation.references | Wannakao, S., Artrith, N., Limtrakul, J., Kolpak, A.M., (2015) ChemSusChem, 8, pp. 2745-2751 | |
dc.relation.references | Wannakao, S., Artrith, N., Limtrakul, J., Kolpak, A.M., (2017) J. Phys. Chem. C, 121, pp. 20306-20314 | |
dc.relation.references | Yang, Y., Evans, J., Rodriguez, J.A., White, M.G., Liu, P., (2010) Phys. Chem. Chem. Phys., 12, pp. 9909-9917 | |
dc.relation.references | Rasmussen, P.B., Holmblad, P.M., Askgaard, T., Ovesen, C.V., Stolze, P., Norskov, N.K., Chorkendorff, I., (1994) Catal. Lett., 26, p. 373 | |
dc.relation.references | Taylor, P.A., Rasmussen, P.B., Ovesen, C.V., Chorkendorff, I., (1992) Surf. Sci., 261, p. 191 | |
dc.relation.references | Wang, G.C., Jiang, L., Morikawa, Y., Nakamura, J., Cai, Z.S., Pan, Y.M., Zhao, X.Z., (2004) Surf. Sci., 570, pp. 205-217 | |
dc.relation.references | Liu, X., Sun, L., Deng, W.-Q., (2018) J. Phys. Chem. C, 122, pp. 8306-8314 | |
dc.relation.references | Freund, H.J., Roberts, M.W., (1996) Surf. Sci. Rep., 25, pp. 225-273 | |
dc.relation.references | Vasić Anićijević, D.D., Nikolić, V.M., Marčeta-Kaninski, M.P., Pašti, I.A., (2013) Int. J. Hydrogen Energy, 38, pp. 16071-16079 | |
dc.relation.references | Posada-Pérez, S., Viñes, F., Rodríguez, J.A., Illas, F., (2015) J. Chem. Phys., 143, p. 114704 | |
dc.relation.references | Kresse, G., Hafner, J., (1993) Phys. Rev. B: Condens. Matter Mater. Phys., 47, pp. 558-561 | |
dc.relation.references | Kresse, G., Hafner, J., (1994) Phys. Rev. B: Condens. Matter Mater. Phys., 49, pp. 14251-14269 | |
dc.relation.references | Kresse, G., Furthmüller, J., (1996) Phys. Rev. B: Condens. Matter Mater. Phys., 54, pp. 11169-11186 | |
dc.relation.references | Kresse, G., Furthmüller, J., (1996) Comput. Mater. Sci., 6, pp. 15-50 | |
dc.relation.references | Blöchl, P.E., (1994) Phys. Rev. B: Condens. Matter Mater. Phys., 50, pp. 17953-17979 | |
dc.relation.references | Joubert, D., (1999) Phys. Rev. B: Condens. Matter Mater. Phys., 59, pp. 1758-1775 | |
dc.relation.references | Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, pp. 3865-3868 | |
dc.relation.references | Grimme, S., (2004) J. Comput. Chem., 25, pp. 1463-1473 | |
dc.relation.references | Monkhorst, H.J., Pack, J.D., (1976) Phys. Rev. B: Solid State, 13, pp. 5188-5192 | |
dc.relation.references | Methfessel, M., Paxton, A.T., (1989) Phys. Rev. B: Condens. Matter Mater. Phys., 40, pp. 3616-3621 | |
dc.relation.references | Bader, R.F.W., (1990) Atoms in Molecules: A Quantum Theory, , Oxford University Press, Oxford, UK | |
dc.relation.references | Henkelman, G., Arnaldsson, A., Jónsson, H., (2006) Comput. Mater. Sci., 36, pp. 354-360 | |
dc.relation.references | Koverga, A.A., Frank, S., Koper, M.T.M., (2013) Electrochim. Acta, 101, pp. 244-253 | |
dc.relation.references | Momma, K., Izumi, F., (2011) J. Appl. Crystallogr., 44, pp. 1272-1276 | |
dc.relation.references | Humphrey, W., Dalke, A., Schulten, K., (1996) J. Mol. Graphics, 14, pp. 33-38 | |
dc.relation.references | Henkelman, G., Uberuaga, B.P., Jónsson, H., (2000) J. Chem. Phys., 113, pp. 9901-9904 | |
dc.relation.references | Henkelman, G., Jónsson, H., (2000) J. Chem. Phys., 113, pp. 9978-9985 | |
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 | Hammer, B., Nørskov, J.K., Why Gold is the Noblest of All the Metals (1995) Nature, 376, pp. 238-240 | |
dc.relation.references | Ou, L., (2015) Rsc Adv., 5, pp. 57361-57371 | |
dc.relation.references | Torres, D., Neyman, K.M., Illas, F., (2006) Chem. Phys. Lett., 429, pp. 86-90 | |
dc.relation.references | Xu, L., Lin, J., Bai, Y., Mavrikakis, M., (2018) Top. Catal., 61, pp. 736-750 | |
dc.relation.references | Hao, X., Zhang, R., He, L., Huang, Z., Wang, B., (2018) Mol. Catal., 445, pp. 152-162 | |
dc.relation.references | Tong, Y.J., Wu, S.Y., Chen, H.T., (2018) Appl. Surf. Sci., 428, pp. 579-585 | |
dc.relation.references | Gajdoš, M., Eichler, A., Hafner, J., (2004) J. Phys.: Condens. Matter, 16, pp. 1141-1164 | |
dc.relation.references | Yudanov, I.V., Genest, A., Schauermann, S., Freund, H.J., Rösch, N., (2012) Nano Lett., 12, pp. 2134-2139 | |
dc.relation.references | Neef, M., Doll, K., (2006) Surf. Sci., 600, pp. 1085-1092 | |
dc.relation.references | Ferrin, P., Kandoi, S., Nilekar, A.U., Mavrikakis, M., (2012) Surf. Sci., 606 (78), pp. 679-689 | |
dc.relation.references | Luo, M., Hu, G., Lee, M., (2007) Surf. Sci., 601 (6), pp. 1461-1466 | |
dc.relation.references | Padama, A.A.B., Ocon, J.D., Nakanishi, H., Kasai, H., (2019) J. Phys.: Condens. Matter, 31, p. 415201 | |
dc.relation.references | Ou, L., Chen, Y., Jin, J., (2016) Rsc Adv., 6, pp. 67866-67874 | |
dc.relation.references | Yuan, D., Liao, H., Hu, W., (2019) Phys. Chem. Chem. Phys., 21, pp. 21049-21056 | |
dc.relation.references | Klaja, O., Szczygieł, J., Trawczyński, J., Szyja, B.M., (2017) Theor. Chem. Acc., 136, p. 98 | |
dc.relation.references | Muttaqien, F., Hamamoto, Y., Inagaki, K., Morikawa, Y., (2014) J. Chem. Phys., 141, p. 034702 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/article |
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