DFT Study for Supported Pt Catalysts Focusing on the Chemical Potential

Kazuya Miura, Fumikazu Kimata, Ryo Watanabe, Choji Fukuhara

Research output: Contribution to journalArticle

2 Citations (Scopus)

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%).

Original languageEnglish
Pages (from-to)209-213
Number of pages5
Journale-Journal of Surface Science and Nanotechnology
Volume16
DOIs
Publication statusPublished - 2018 May 31
Externally publishedYes

Keywords

  • Catalysis
  • Density functional calculations
  • Metal-semiconductor interfaces
  • Nano-particles
  • Platinum
  • X-ray absorption spectroscopy

ASJC Scopus subject areas

  • Biotechnology
  • Bioengineering
  • Condensed Matter Physics
  • Mechanics of Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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