CO<inf>2</inf>adsorption on gas-phase Cu<inf>4-:X</inf>Pt<inf>x</inf>(x = 0-4) clusters: A DFT study

Luis E. Gálvez-González, J. Octavio Juárez-Sánchez, Rafael Pacheco-Contreras, Ignacio L. Garzón, Lauro Oliver Paz-Borbón, Alvaro Posada-Amarillas

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24 Scopus citations


© 2018 the Owner Societies. Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol. In this work, a systematic computational study of CO2adsorption on gas-phase Cu4-xPtx(x = 0-4) clusters is performed. An exhaustive potential energy surface exploration is initially performed using our recent density functional theory basin-hopping global optimization implementation. Ground-state and low-lying energy isomers are identified for Cu4-xPtxclusters. Secondly, a CO2molecule adsorption process is analyzed on the ground-state Cu4-xPtxconfigurations, as a function of cluster composition. Our results show that the gas-phase linear CO2molecule is deformed upon adsorption, with its bend angle varying from about 132° to 139°. Cu4-xPtxcluster geometries remain unchanged after CO2adsorption, with the exception of Cu3Pt1and Pt4clusters. For these particular cases, a structural conversion between the ground-state geometry and the corresponding first isomer configurations is found to be assisted by the CO2adsorption. For all clusters, the energy barriers between the ground-state and first isomer structures are explored. Our calculated CO2adsorption energies are found to be larger for Pt-rich clusters, exhibiting a volcano-type plot. The overall effect of a hybrid functional including dispersion forces is also discussed.
Original languageAmerican English
Pages (from-to)17071-17080
Number of pages10
JournalPhysical Chemistry Chemical Physics
StatePublished - 1 Jan 2018


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