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Inorganics 2017, 5(3), 43; doi:10.3390/inorganics5030043

A DFT Study on the O2 Adsorption Properties of Supported PtNi Clusters

Department of Physics, King’s College London, WC2R2LS London, UK
Instituto de Física, Universidad Nacional Autónoma de Mexico, Apartado Postal 20-364, Mexico DF 01000, Mexico
Author to whom correspondence should be addressed.
Academic Editor: Stefan T. Bromley
Received: 17 May 2017 / Revised: 26 June 2017 / Accepted: 26 June 2017 / Published: 4 July 2017
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We present a systematic study on the adsorption properties of molecular oxygen on Pt, Ni and PtNi clusters previously deposited on MgO(100) by means of density functional theory calculations. We map the different adsorption sites for a variety of cluster geometries, including icosahedra, decahedra, truncated octahedra and cuboctahedra, in the size range between 25–58 atoms. The average adsorption energy depends on the chemical composition, varying from 2 eV for pure Ni, 1.07 for pure Pt and 1.09 for a Pt s h e l l Ni c o r e nanoalloy. To correlate the adsorption map to the adsorption properties, we opt for a geometrical descriptor based on the metallic coordination up to the second coordination shell. We find an almost linear relationship between the second coordination shell and adsorption energy, with low coordination sites, such as those located at the (111)/(111) and (111)/(100) cluster edges-displaying adsorption energies above 1 eV, while higher coordination sites such as (111) cluster facets have an interaction of 0.4 eV or lower. The inclusion of van der Waals corrections leads to an overall increase of the O 2 adsorption energy without an alteration of the general adsorption trends. View Full-Text
Keywords: DFT calculations; supported PtNi clusters; MgO oxide support; O2 adsorption; generalized coordination number (GCN) DFT calculations; supported PtNi clusters; MgO oxide support; O2 adsorption; generalized coordination number (GCN)

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Paz-Borbón, L.O.; Baletto, F. A DFT Study on the O2 Adsorption Properties of Supported PtNi Clusters. Inorganics 2017, 5, 43.

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