e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
Regular Papers
DFT Study for Supported Pt Catalysts Focusing on the Chemical Potential
Kazuya MiuraFumikazu KimataRyo WatanabeChoji Fukuhara
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2018 Volume 16 Pages 209-213

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Abstract

To study the physicochemical properties of supported Pt catalysts, we performed DFT calculations for the supported Pt3 clusters with various oxides. We determined that the chemical potential (μ) of the supported Pt cluster (μPt/MOx) could be described by averaging the μ values of the isolated Pt3 clusters and support oxides without Pt species (μMOx ). The proportional value of the molar fraction of supported Pt species (mol%) should be used as the weighted factors for calculation of the average value. As a result, μPt/MOx could be expected to become μMOx for the actual Pt catalysts, because of their low Pt loadings (∼1 wt% ∼ 0.1 mol%). [DOI: 10.1380/ejssnt.2018.209]

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