Theoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten boride

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dc.citation.articleNumber12788en_US
dc.citation.journalTitleScientific Reportsen_US
dc.citation.volumeNumber14en_US
dc.contributor.authorRadina, Aleksandra D.en_US
dc.contributor.authorBaidyshev, Viktor S.en_US
dc.contributor.authorChepkasov, Ilya V.en_US
dc.contributor.authorMatsokin, Nikita A.en_US
dc.contributor.authorAltalhi, Tariqen_US
dc.contributor.authorYakobson, Boris I.en_US
dc.contributor.authorKvashnin, Alexander G.en_US
dc.date.accessioned2024-11-04T16:25:13Zen_US
dc.date.available2024-11-04T16:25:13Zen_US
dc.date.issued2024en_US
dc.description.abstractMost modern catalysts are based on precious metals and rear-earth elements, making some of organic synthesis reactions economically insolvent. Density functional theory calculations are used here to describe several differently oriented surfaces of the higher tungsten boride WB5-x, together with their catalytic activity for the CO oxidation reaction. Based on our findings, WB5-x appears to be an efficient alternative catalyst for CO oxidation. Calculated surface energies allow the use of the Wulff construction to determine the equilibrium shape of WB5-x particles. It is found that the (010) and (101) facets terminated by boron and tungsten, respectively, are the most exposed surfaces for which the adsorption of different gaseous agents (CO, CO2, H2, N2, O2, NO, NO2, H2O, NH3, SO2) is evaluated to reveal promising prospects for applications. CO oxidation on B-rich (010) and W-rich (101) surfaces is further investigated by analyzing the charge redistribution during the adsorption of CO and O2 molecules. It is found that CO oxidation has relatively low energy barriers. The implications of the present results, the effects of WB5-x on CO oxidation and potential application in the automotive, chemical, and mining industries are discussed.en_US
dc.identifier.citationRadina, A. D., Baidyshev, V. S., Chepkasov, I. V., Matsokin, N. A., Altalhi, T., Yakobson, B. I., & Kvashnin, A. G. (2024). Theoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten boride. Scientific Reports, 14(1), 12788. https://doi.org/10.1038/s41598-024-63676-7en_US
dc.identifier.digitals41598-024-63676-7en_US
dc.identifier.doihttps://doi.org/10.1038/s41598-024-63676-7en_US
dc.identifier.urihttps://hdl.handle.net/1911/118002en_US
dc.language.isoengen_US
dc.publisherSpringer Natureen_US
dc.rightsExcept where otherwise noted, this work is licensed under a Creative Commons Attribution (CC BY) license. Permission to reuse, publish, or reproduce the work beyond the terms of the license or beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en_US
dc.titleTheoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten borideen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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