The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles

The Journal of Physical Chemistry. a
Jack B A DavisRoy L Johnston

Abstract

The effect of dispersion corrections at a range of theory levels on the chemisorption properties of metallic nanoparticles is presented. The site preference for CO on Pt, Au, Pd, and Ir nanoparticles is determined for two geometries, the 38-atom truncated octahedron and the 55-atom icosahedron using density functional theory (DFT). The effects of Grimme's DFT-D2 and DFT-D3 corrections and the optPBE vdW-DF on the site preference of CO is then compared to the "standard" DFT results. Functional behavior is shown to depend not only on the metal but also on the geometry of the nanoparticle with significant effects seen for Pt and Au. There are both qualitative and quantitative differences between the functionals, with significant energetic differences in the chemical ordering of inequivalent sites and adsorption energies varying by up to 1.6 eV.

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Citations

Feb 28, 2017·Journal of Chemical Theory and Computation·Alberto FraccarolloMaurizio Cossi
Mar 21, 2018·Physical Chemistry Chemical Physics : PCCP·Shweta D DabhiPrafulla K Jha
May 29, 2018·Nanotechnology·P PanigrahiT Hussain
Oct 6, 2018·Physical Chemistry Chemical Physics : PCCP·L G VergaC-K Skylaris
Jun 17, 2020·Physical Chemistry Chemical Physics : PCCP·Rajneesh Chaurasiya, Ambesh Dixit
Dec 3, 2016·The Journal of Chemical Physics·Mahsa EbadiC Moyses Araujo
Nov 30, 2018·Physical Chemistry Chemical Physics : PCCP·Kevin RossiFrancesca Baletto
Aug 23, 2019·Nanoscale·Heider A AbdulhusseinRoy L Johnston
Nov 14, 2018·Journal of Materials Chemistry. B, Materials for Biology and Medicine·Basant Roondhe, Prafulla K Jha
Jun 18, 2021·Journal of Chemical Theory and Computation·Dihua Wu, Donald G Truhlar

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