Mechanistic insight into the CO oxidation reaction at pure, Nb-doped and Mo-doped medium size Pt clusters

Autor:	Molina Martín, Luis Miguel, Arranz Simón, Carlos, Alonso Martín, Julio Alfonso
Rok vydání:	2022
Předmět:	Clusters Clústeres Monóxido de Carbono Process Chemistry and Technology Physical and Theoretical Chemistry Carbon monoxide Catalysis
Zdroj:	Molecular Catalysis. 533:112749
ISSN:	2468-8231 2019-1049
DOI:	10.1016/j.mcat.2022.112749
Popis:	Producción Científica Density Functional Theory (DFT) simulations have been performed to study the CO oxidation reaction on a pure Pt18 cluster, and on Nb- and Mo-doped NbPt17 and MoPt17 clusters. The results show that a specially stable conformation of the pure cluster causes a sizable reduction of CO adsorption energy. Substituting one Pt atom by Nb or Mo has noticeable effects, charge transfer to the surface Pt atoms and destabilization of the special Pt18 ground state conformation, which result in an enhacement of CO binding for the doped cluster. Finally, molecular oxygen binds strongly to pure and Nb- or Mo-doped clusters, and easily dissociates and reacts with co-adsorbed CO, with reaction barriers not exceeding 0.8 eV. Ministerio de Ciencia, Innovación y Universidades (project PID2019-104924RB-I00)
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd1e0ec23efd749af094bace218fa357 https://doi.org/10.1016/j.mcat.2022.112749 Zobrazit plný text záznamu Full Text from ScienceDirect