dc.contributor.author | Koverga A.A | |
dc.contributor.author | Flórez E | |
dc.contributor.author | Jimenez-Orozco C | |
dc.contributor.author | Rodriguez J.A. | |
dc.date.accessioned | 2022-09-14T14:34:08Z | |
dc.date.available | 2022-09-14T14:34:08Z | |
dc.date.created | 2021 | |
dc.identifier.issn | 14639076 | |
dc.identifier.uri | http://hdl.handle.net/11407/7578 | |
dc.description | Hydrogenation reactions are involved in several processes in heterogeneous catalysis. Platinum is the best-known catalyst; however, there are limitations to its practical use. Therefore, it is necessary to explore alternative materials and transition metal carbides (TMCs) have emerged as potential candidates. We explore the possibility of using cheap TMCs as supports for a Pt monolayer, aiming to reduce the amount of the noble metal in the catalyst without a significant loss of its activity towards H2dissociation. Hence, analyzing H2dissociation from a fundamental point of view is a necessary step towards a further practical catalyst. By means of periodic DFT calculations, we analyze H2adsorption and dissociation on Pt/β-Mo2C and Pt/α-WC surfaces, as a function of hydrogen surface coverage (ΘH), resembling a more realistic model of a catalyst. H2dissociation rates were analyzed as a function of the reaction temperature. The results show that Pt/C-WC and Pt/Mo-Mo2C have a Pt-like behavior for H2dissociation atΘH> 1/2 ML. At a particular temperature of 298 K, Pt/C-WC and Pt/Mo-Mo2C have low energy barriers for H2 | eng |
dc.description | → 2H | eng |
dc.description | (0.13 and 0.11 eV, respectively), close to the value of Pt (0.06 eV). For the highest coverage,i.e. ΘH= 1, Pt/C-WC has a lower activation energy and a higher reaction rate than Pt. Finally, the H2dissociation rate is higher in Pt/Mo-Mo2C than in Pt when increasing the temperature above 298 K. Our results put Pt/C-WC and Pt/Mo-Mo2C under the spotlight as potential catalysts for H2dissociation, with a similar performance to Pt, paving the way for further experimental and/or theoretical studies, addressing the capability of Pt/TMC as practical catalysts in hydrogenation reactions. © the Owner Societies 2021. | eng |
dc.language.iso | eng | |
dc.publisher | Royal Society of Chemistry | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85115995881&doi=10.1039%2fd1cp02974f&partnerID=40&md5=0a7acd6125f288e33dd4ef9d74cb10c1 | |
dc.source | Physical Chemistry Chemical Physics | |
dc.title | Spot the difference: hydrogen adsorption and dissociation on unsupported platinum and platinum-coated transition metal carbides | |
dc.type | Article | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.publisher.program | Ciencias Básicas | |
dc.type.spa | Artículo | |
dc.identifier.doi | 10.1039/d1cp02974f | |
dc.subject.keyword | Activation energy | eng |
dc.subject.keyword | Carbides | eng |
dc.subject.keyword | Catalysis | eng |
dc.subject.keyword | Catalysts | eng |
dc.subject.keyword | Gas adsorption | eng |
dc.subject.keyword | Hydrogen | eng |
dc.subject.keyword | Hydrogenation | eng |
dc.subject.keyword | Platinum compounds | eng |
dc.subject.keyword | Precious metals | eng |
dc.subject.keyword | Reaction rates | eng |
dc.subject.keyword | Alternative materials | eng |
dc.subject.keyword | Dissociation rates | eng |
dc.subject.keyword | Hydrogen adsorption | eng |
dc.subject.keyword | Hydrogen dissociation | eng |
dc.subject.keyword | Hydrogenation reactions | eng |
dc.subject.keyword | Periodic DFT calculation | eng |
dc.subject.keyword | Practical use | eng |
dc.subject.keyword | Surface coverages | eng |
dc.subject.keyword | Transition metals carbides | eng |
dc.subject.keyword | ]+ catalyst | eng |
dc.subject.keyword | Dissociation | eng |
dc.relation.citationvolume | 23 | |
dc.relation.citationissue | 36 | |
dc.relation.citationstartpage | 20255 | |
dc.relation.citationendpage | 20267 | |
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 | Jimenez-Orozco, C., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia | |
dc.affiliation | Rodriguez, J.A., Chemistry Division, Brookhaven National Laboratory, Upton, NY 11973, United States | |
dc.relation.references | Wilson, J.N., Otvos, J.W., Stevenson, D.P., Wagner, C.D., (1953) Ind. Eng. Chem., 45, pp. 1480-1487 | |
dc.relation.references | Levy, R.B., Boudart, M., (1973) Science, 181, pp. 547-549 | |
dc.relation.references | Hwu, H.H., Chen, J.G., (2005) Chem. Rev., 105, pp. 185-212 | |
dc.relation.references | Kelly, T.G., Hunt, S.T., Esposito, D.V., Chen, J.G., (2013) Int. J. Hydrogen Energy, 38, pp. 5638-5644 | |
dc.relation.references | Esposito, D.V., Hunt, S.T., Kimmel, Y.C., Chen, J.G., (2012) J. Am. Chem. Soc., 134, pp. 3025-3033 | |
dc.relation.references | Daily Metal Prices, , https://www.dailymetalprice.com, accessed August 2021 | |
dc.relation.references | Esposito, D.V., Hunt, S.T., Stottlemyer, A.L., Dobson, K.D., McCandless, B.E., Birkmire, R.W., Chen, J.G., (2010) Angew. Chem., Int. Ed., 49, pp. 9859-9862 | |
dc.relation.references | Politi, J.R.DOSS., Viñes, F., Rodriguez, J.A., Illas, F., (2013) Phys. Chem. Chem. Phys., 15, p. 12617 | |
dc.relation.references | Jimenez-Orozco, C., Flórez, E., Viñes, F., Rodriguez, J.A., Illas, F., (2020) ACS Catal., 10, pp. 6213-6222 | |
dc.relation.references | Heard, C.J., Hu, C., Skoglundh, M., Creaser, D., Grönbeck, H., (2016) ACS Catal., 6, pp. 3277-3286 | |
dc.relation.references | Christmann, K., Ertl, G., Pignet, T., (1976) Surf. Sci., 54, pp. 365-392 | |
dc.relation.references | Samson, P., Nesbitt, A., Koel, B.E., Hodgson, A., (1998) J. Chem. Phys., 109, pp. 3255-3264 | |
dc.relation.references | Poelsema, B., Lenz, K., Comsa, G., (2010) J. Condens. Matter Phys., 22, p. 304006 | |
dc.relation.references | Luntz, A.C., Brown, J.K., Williams, M.D., (1990) J. Chem. Phys., 93, pp. 5240-5246 | |
dc.relation.references | Gee, A.T., Hayden, B.E., Mormiche, C., Nunney, T.S., (2000) J. Chem. Phys., 112, pp. 7660-7668 | |
dc.relation.references | Kroes, G.-J., Díaz, C., (2016) Chem. Soc. Rev., 45, pp. 3658-3700 | |
dc.relation.references | Ludwig, J., Vlachos, D.G., van Duin, A.C.T., Goddard, W.A., (2006) J. Phys. Chem. B, 110, pp. 4274-4282 | |
dc.relation.references | Ferrin, P., Kandoi, S., Nilekar, A.U., Mavrikakis, M., (2012) Surf. Sci., 606, pp. 679-689 | |
dc.relation.references | Olsen, R.A., Kroes, G.J., Baerends, E.J., (1999) J. Chem. Phys., 111, pp. 11155-11163 | |
dc.relation.references | Vincent, J.K., Olsen, R.A., Kroes, G.J., Baerends, E.J., (2004) Surf. Sci., 573, pp. 433-445 | |
dc.relation.references | Koverga, A.A., Flórez, E., Jimenez-Orozco, C., Rodriguez, J.A., (2021) Electrochim. Acta, 368, p. 137598 | |
dc.relation.references | Greeley, J., Jaramillo, T.F., Bonde, J., Chorkendorff, I., Nørskov, J.K., (2006) Nat. Mater., 5, pp. 909-913 | |
dc.relation.references | Björketun, M.E., Bondarenko, A.S., Abrams, B.L., Chorkendorff, I., Rossmeisl, J., (2010) Phys. Chem. Chem. Phys., 12, p. 10536 | |
dc.relation.references | Rekoske, J.E., Cortright, R.D., Goddard, S.A., Sharma, S.B., Dumesic, J.A., (1992) J. Phys. Chem., 96, pp. 1880-1888 | |
dc.relation.references | Cortright, R.D., Goddard, S.A., Rekoske, J.E., Dumesic, J.A., (1991) J. Catal., 127, pp. 342-353 | |
dc.relation.references | Salomonsson, A., Eriksson, M., Dannetun, H., (2005) J. Appl. Phys., 98, p. 014505 | |
dc.relation.references | Poelsema, B., Verheij, L.K., Comsa, G., (1985) Surf. Sci., 152-153, pp. 496-504 | |
dc.relation.references | Salmeron, M., Gale, R.J., Somorjai, G.A., (1977) J. Chem. Phys., 67, pp. 5324-5334 | |
dc.relation.references | Kurlov, A.S., Gusev, A.I., (2013) Tungsten Carbides: Structure, Properties and Application in Hardmetals, pp. 191-237. , Springer International Publishing Cham | |
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 | Jimenez-Orozco, C., Florez, E., Moreno, A., Liu, P., Rodriguez, J.A., (2017) J. Phys. Chem. C, 121, pp. 19786-19795 | |
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 | 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 | Koverga, A.A., Flórez, E., Dorkis, L., Rodriguez, J.A., (2020) Phys. Chem. Chem. Phys., 22, pp. 13666-13679 | |
dc.relation.references | Koverga, A.A., Flórez, E., Rodriguez, J.A., (2021) Int. J. Hydrogen Energy, 46, pp. 25092-25102 | |
dc.relation.references | Tilekaratne, A., Simonovis, J.P., López Fagúndez, M.F., Ebrahimi, M., Zaera, F., (2012) ACS Catal., 2, pp. 2259-2268 | |
dc.relation.references | Kresse, G., Hafner, J., (1993) Phys. Rev. B: Condens. Matter Mater. Phys., 47, pp. 558-561 | |
dc.relation.references | Kresse, G., Furthmüller, J., (1996) Comput. Mater. Sci., 6, pp. 15-50 | |
dc.relation.references | Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, pp. 3865-3868 | |
dc.relation.references | Andresson, S., Grüning, M., (2004) J. Phys. Chem. A, 108, pp. 7621-7636 | |
dc.relation.references | Smeets, E.W.F., Voss, J., Kroes, G.J., (2019) J. Phys. Chem. A, 123, pp. 5395-5406 | |
dc.relation.references | Wijzenbroek, M., Kroes, G.J., (2014) J. Chem. Phys., 140, p. 084702 | |
dc.relation.references | Monkhorst, H.J., (1979) Phys. Rev. B: Condens. Matter Mater. Phys., 20, p. 1504 | |
dc.relation.references | Zhong, W., Qi, Y., Deng, M., (2015) J. Power Sources, 278, pp. 203-212 | |
dc.relation.references | Sha, Y., Yu, T.H., Merinov, B.V., Goddard III, W.A., (2010) J. Phys. Chem. Lett., 1, pp. 856-861 | |
dc.relation.references | Figueras, M., Gutiérrez, R.A., Viñes, F., Ramírez, P.J., Rodriguez, J.A., Illas, F., (2020) J. Phys. Chem. Lett., 11, pp. 8437-8441 | |
dc.relation.references | Blöchl, P.E., (1994) Phys. Rev. B: Condens. Matter Mater. Phys., 50, pp. 17953-17979 | |
dc.relation.references | Kresse, G., Joubert, D., (1999) Phys. Rev. B: Condens. Matter Mater. Phys., 59, pp. 1758-1775 | |
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 | Posada-Pérez, S., Viñes, F., Rodríguez, J.A., Illas, F., (2015) J. Chem. Phys., 143, p. 114704 | |
dc.relation.references | Vasić, D.D., Pašti, I.A., Mentus, S.V., (2013) Int. J. Hydrogen Energy, 38, pp. 5009-5018 | |
dc.relation.references | Ramalho, J.P.P., Gomes, J.R., Illas, F., (2013) RSC Adv., 3, pp. 13085-13100 | |
dc.relation.references | Grimme, S., (2004) J. Comput. Chem., 25, pp. 1463-1473 | |
dc.relation.references | Grimme, S., Antony, J., Ehrlich, S., Krieg, H., (2010) J. Chem. Phys., 132, p. 154104 | |
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 | 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 | Chorkendorff, I., Niemantsverdriet, J.W., (2003) Concepts of Modern Catalysis and Kinetics, , Wiley-VCH GmbH & Co | |
dc.relation.references | Nørskov, J.K., Studt, F., Abild-Pedersen, F., Bligaard, T., (2014) Fundamental Concepts in Heterogeneous Catalysis, , John Wiley and Sons Hoboken | |
dc.relation.references | Yan, K., Maark, T.A., Khorshidi, A., Sethuraman, V.A., Peterson, A.A., Guduru, P.R., (2016) Angew. Chem., 128, pp. 6283-6289 | |
dc.relation.references | Kitchin, J.R., Nørskov, J.K., Barteau, M.A., Chen, J.G., (2004) Phys. Rev. Lett., 93, p. 156801 | |
dc.relation.references | Paßens, M., Caciuc, V., Atodiresei, N., Moors, M., Blügel, S., Waser, R., Karthäuser, S., (2016) Nanoscale, 8, pp. 13924-13933 | |
dc.relation.references | Duan, H., Hao, Q., Xu, C., (2015) J. Power Sources, 280, pp. 483-490 | |
dc.relation.references | Hammer, B., Nørskov, J.K., (1995) Surf. Sci., 343, pp. 211-220 | |
dc.relation.references | Norskov, J.K., Abild-Pedersen, F., Studt, F., Bligaard, T., (2011) Proc. Natl. Acad. Sci. U. S. A., 108, pp. 937-943 | |
dc.relation.references | Arboleda, N.B., Kasai, H., Diño, W.A., Nakanishi, H., (2007) Jpn. J. Appl. Phys., 46, pp. 4233-4237 | |
dc.relation.references | Yu, C., Wang, F., Zhang, Y., Zhao, L., Teng, B., Fan, M., Liu, X., (2018) Catalysts, 8, p. 450 | |
dc.relation.references | Ludwig, J., Vlachos, D.G., (2004) Mol. Simul., 30, pp. 765-771 | |
dc.relation.references | Kraus, P., Frank, I., (2017) Int. J. Quantum Chem., 117, p. e25407 | |
dc.relation.references | Posada-Pérez, S., Viñes, F., Valero, R., Rodriguez, J.A., Illas, F., (2017) Surf. Sci., 656, pp. 24-32 | |
dc.relation.references | Koido, T., Tomarikawa, K., Yonemura, S., Tokumasu, T., (2011) AIP Conf. Proc., 1333, pp. 469-474 | |
dc.relation.references | Poelsema, B., Lenz, K., Comsa, G., (2011) J. Chem. Phys., 134, p. 074703 | |
dc.relation.references | Mueller, T., Ceder, G., (2005) J. Phys. Chem. B, 109, pp. 17974-17983 | |
dc.relation.references | Silveri, F., Quesne, M.G., Roldan, A., de Leeuw, N.H., Catlow, C.R.A., (2019) Phys. Chem. Chem. Phys., 21, pp. 5335-5343 | |
dc.relation.references | Piñero, J.J., Ramírez, P.J., Bromley, S.T., Illas, F., Viñes, F., Rodriguez, J.A., (2018) J. Phys. Chem. C, 122, pp. 28013-28020 | |
dc.relation.references | Khoobiar, S., (1964) J. Phys. Chem., 68, pp. 411-412 | |
dc.relation.references | Beaumont, S.K., Alayoglu, S., Specht, C., Kruse, N., Somorjai, G.A., (2014) Nano Lett., 14, pp. 4792-4796 | |
dc.relation.references | Merte, L.R., Peng, G., Bechstein, R., Rieboldt, F., Farberow, C.A., Grabow, L.C., Kudernatsch, W., Besenbacher, F., (2012) Science, 336, pp. 889-893 | |
dc.relation.references | Li, B., Yim, W.L., Zhang, Q., Chen, L., (2010) J. Phys. Chem. C, 114, pp. 3052-3058 | |
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 | |