CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites
In this work, a systematic study on the adsorption of atomic and molecular hydrogen and carbon oxides on cubic (001) and hexagonal (0001) WC surfaces by periodical density functional theory is reported. Calculations have been performed by employing the Perdew-Burke-Ernzerhof exchange correlation fun...
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CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| title |
CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| spellingShingle |
CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| title_short |
CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| title_full |
CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| title_fullStr |
CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| title_full_unstemmed |
CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| title_sort |
CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites |
| description |
In this work, a systematic study on the adsorption of atomic and molecular hydrogen and carbon oxides on cubic (001) and hexagonal (0001) WC surfaces by periodical density functional theory is reported. Calculations have been performed by employing the Perdew-Burke-Ernzerhof exchange correlation functional with van der Waals corrections to account for the dispersive force term. In addition, dipole corrections were applied for W- and C-terminated hexagonal WC(0001) surfaces. Good agreement is found between calculated and reported data for representative bulk properties. Regarding surface properties, our results indicate that atomic hydrogen adsorbs quite strongly while H 2 does, in general, dissociatively on the studied surfaces, with very small energy barriers (<0.35 eV) for the cleavage of the H-H bonds. The C sites of the carbide play an essential role in the binding of H atoms and the cleavage of H-H bonds. Studies examining the interaction of tungsten carbide with CO and CO 2 also evidence the importance of C sites. The reactivity of C- and W-terminated (0001) hexagonal WC surfaces significantly differs. Atomic hydrogen, carbon monoxide, and CO 2 are more stable on a C- than on a W-terminated surface, and only this latter termination is able to cleave spontaneously a C-O bond of the CO 2 molecule. This difference in reactivity may open a number of possibilities for fine-tuning the selectivity of the resulting material or designing compounds catalytically active for specific reactions by carefully adjusting the proportion of C, W, and mixed terminations during the synthesis procedure. © 2019 American Chemical Society. |
| publishDate |
2019 |
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2021-02-05T14:59:03Z |
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2021-02-05T14:59:03Z |
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2019 |
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19327447 |
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http://hdl.handle.net/11407/6063 |
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10.1021/acs.jpcc.8b11840 |
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19327447 10.1021/acs.jpcc.8b11840 |
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Levy, R.B., Boudart, M., Platinum-Like Behavior of Tungsten Carbide in Surface Catalysis (1973) Science, 181, pp. 547-549 Lee, J., Locatelli, S., Oyama, S.T., Boudart, M., Molybdenum Carbide Catalysts 3. Turnover Rates for the Hydrogenolysis of n-butane (1990) J. Catal., 125, pp. 157-170 Lee, J.S., Yeom, M.H., Lee, D.-S., Catalysis by Molybdenum Carbide in Activation of C-C, C-O and C-H bonds (1990) J. Mol. Catal., 62, pp. L45-L51 Lee, J., Yeom, M.H., Park, K.Y., Nam, I.-S., Chung, J.S., Kim, Y.G., Moon, S.H., Preparation and Benzene Hydrogenation Activity of Supported Molybdenum Carbide Catalysts (1991) J. Catal., 128, pp. 126-136 Ledoux, M.J., Huu, C.P., Guille, J., Dunlop, H., Compared Activities of Platinum and High Specific Surface Area Mo 2 C and WC Catalysts for Reforming Reactions: I. Catalyst Activation and Stabilization: Reaction of n-hexane (1992) J. 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Sci., 596, pp. 212-221 Liu, P., Rodriguez, J.A., Catalytic Properties of Molybdenum Carbide, Nitride and Phosphide: A Theoretical Study (2003) Catal. Lett., 91, pp. 247-252 Tominaga, H., Nagai, M., Density Functional Theory of Water-Gas Shift Reaction on Molybdenum Carbide (2005) J. Phys. Chem. B, 109, pp. 20415-20423 Borodziński, A., Bond, G.C., Selective Hydrogenation of Ethyne in Ethene-Rich Streams on Palladium Catalysts, Part 2: Steady-State Kinetics and Effects of Palladium Particle Size, Carbon Monoxide, and Promoters (2008) Catal. Rev.: Sci. Eng., 50, pp. 379-469 Wu, S.-Y., Ho, J.-J., Adsorption, Dissociation, and Hydrogenation of CO 2 on WC(0001) and WC-Co Alloy Surfaces Investigated with Theoretical Calculations (2012) J. Phys. Chem. C, 116, pp. 13202-13209 Ren, J., Huo, C.-F., Wang, J., Li, Y.-W., Jiao, H., Surface Structure and Energetics of Oxygen and CO Adsorption on α-Mo 2 C(0001) (2005) Surf. Sci., 596, pp. 212-221 |
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20192021-02-05T14:59:03Z2021-02-05T14:59:03Z19327447http://hdl.handle.net/11407/606310.1021/acs.jpcc.8b11840In this work, a systematic study on the adsorption of atomic and molecular hydrogen and carbon oxides on cubic (001) and hexagonal (0001) WC surfaces by periodical density functional theory is reported. Calculations have been performed by employing the Perdew-Burke-Ernzerhof exchange correlation functional with van der Waals corrections to account for the dispersive force term. In addition, dipole corrections were applied for W- and C-terminated hexagonal WC(0001) surfaces. Good agreement is found between calculated and reported data for representative bulk properties. Regarding surface properties, our results indicate that atomic hydrogen adsorbs quite strongly while H 2 does, in general, dissociatively on the studied surfaces, with very small energy barriers (<0.35 eV) for the cleavage of the H-H bonds. The C sites of the carbide play an essential role in the binding of H atoms and the cleavage of H-H bonds. Studies examining the interaction of tungsten carbide with CO and CO 2 also evidence the importance of C sites. The reactivity of C- and W-terminated (0001) hexagonal WC surfaces significantly differs. Atomic hydrogen, carbon monoxide, and CO 2 are more stable on a C- than on a W-terminated surface, and only this latter termination is able to cleave spontaneously a C-O bond of the CO 2 molecule. This difference in reactivity may open a number of possibilities for fine-tuning the selectivity of the resulting material or designing compounds catalytically active for specific reactions by carefully adjusting the proportion of C, W, and mixed terminations during the synthesis procedure. © 2019 American Chemical Society.engAmerican Chemical SocietyFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85064333647&doi=10.1021%2facs.jpcc.8b11840&partnerID=40&md5=69aeae72a60aa821d282c98c9c4f30dc1231488718883Levy, R.B., Boudart, M., Platinum-Like Behavior of Tungsten Carbide in Surface Catalysis (1973) Science, 181, pp. 547-549Lee, J., Locatelli, S., Oyama, S.T., Boudart, M., Molybdenum Carbide Catalysts 3. Turnover Rates for the Hydrogenolysis of n-butane (1990) J. Catal., 125, pp. 157-170Lee, J.S., Yeom, M.H., Lee, D.-S., Catalysis by Molybdenum Carbide in Activation of C-C, C-O and C-H bonds (1990) J. Mol. 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Sci., 596, pp. 212-221Journal of Physical Chemistry CCO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal SitesArticleinfo: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., Facultad de Minas, Departamento de Materiales y Minerales, Grupo de Investigación en Catálisis y Nanomateriales, Universidad Nacional de Colombia Sede Medellín, Medellín, 050041, Colombia, Facultad de Ciencias Básicas, Grupo de Investigación Matandmpac, Universidad de Medellín, Medellín, 050026, ColombiaFlórez, E., Facultad de Ciencias Básicas, Grupo de Investigación Matandmpac, Universidad de Medellín, Medellín, 050026, ColombiaDorkis, L., Facultad de Minas, Departamento de Materiales y Minerales, Grupo de Investigación en Catálisis y Nanomateriales, Universidad Nacional de Colombia Sede Medellín, Medellín, 050041, ColombiaRodriguez, J.A., Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973-5000, United Stateshttp://purl.org/coar/access_right/c_16ecKoverga A.A.Flórez E.Dorkis L.Rodriguez J.A.11407/6063oai:repository.udem.edu.co:11407/60632021-02-05 09:59:03.846Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co |