Theoretical study of oxygen adsorption energy on supported metal cluster using d-band center theory and HSAB concept

Kazuya Miura, Ryo Watanabe, Choji Fukuhara

Research output: Contribution to journalArticle

Abstract

This study estimated the oxygen adsorption energy (ΔEO ads.) for the supported precious metal (PM) clusters (Pt3, Pd3, Rh3 or Au3) on support oxides (TiO2, ZrO2, Al2O3, La2O3, BaO or K2O). The estimated ΔEO ads. values depend on the PM types as well as the types of support oxides. This study tried to predict the ΔEO ads. values by simple calculations. The d–band center theory could describe the ΔEO ads. values for the PM3 cluster under a vacuum condition (PM3 cluster without support oxides), namely, the interactions between the PM3 clusters and O atom depended on the d-band center (εd) values of the PM3 clusters. There was a difference between the ΔEO ads. values for the supported PM3 clusters and the PM3 clusters under the vacuum condition. This study succeeded in describing the difference by the HSAB (Hard-Soft-Acid-Base) concept. Finally, this study proposed a simple equation to predict the ΔEO ads. values for the supported PM clusters. The proposed equation was derived from physicochemical considerations of the d–band center theory and HSAB concept, moreover, the equation contains only one free (adjustable) parameter.

Original languageEnglish
Article number121601
JournalSurface Science
Volume696
DOIs
Publication statusPublished - 2020 Jun
Externally publishedYes

Keywords

  • d-band center theory
  • DFT (Density Functional Theory) calculation
  • HSAB (Hard-Soft-Acid-Base) concept
  • Supported metal catalyst

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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