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CO2 adsorption on gas-phase Cu4−xPtx (x = 0–4) clusters: a DFT study

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Abstract

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 CO2 adsorption 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−xPtx clusters. Secondly, a CO2 molecule adsorption process is analyzed on the ground-state Cu4−xPtx configurations, as a function of cluster composition. Our results show that the gas-phase linear CO2 molecule is deformed upon adsorption, with its bend angle varying from about 132° to 139°. Cu4−xPtx cluster geometries remain unchanged after CO2 adsorption, with the exception of Cu3Pt1 and Pt4 clusters. 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 CO2 adsorption. For all clusters, the energy barriers between the ground-state and first isomer structures are explored. Our calculated CO2 adsorption 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.

Graphical abstract: CO2 adsorption on gas-phase Cu4−xPtx (x = 0–4) clusters: a DFT study

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Publication details

The article was received on 03 Feb 2018, accepted on 24 May 2018 and first published on 24 May 2018


Article type: Paper
DOI: 10.1039/C8CP00818C
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    CO2 adsorption on gas-phase Cu4−xPtx (x = 0–4) clusters: a DFT study

    L. E. Gálvez-González, J. O. Juárez-Sánchez, R. Pacheco-Contreras, I. L. Garzón, L. O. Paz-Borbón and A. Posada-Amarillas, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP00818C

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