Model building of metal oxide surfaces and vibronic coupling density as a reactivity index: Regioselectivity of CO₂ adsorption on Ag-loaded Ga₂O₃

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抄録

The step-by-step hydrogen-terminated (SSHT) model is proposed as a model for the surfaces of metal oxides. Using this model, it is found that the vibronic coupling density (VCD) can be employed as a reactivity index for surface reactions. As an example, the regioselectivity of CO₂ adsorption on the Ag-loaded Ga₂O₃ photocatalyst surface is investigated based on VCD analysis. The cluster model constructed by the SSHT approach reasonably reflects the electronic structures of the Ga₂O₃ surface. The geometry of CO₂ adsorbed on the Ag-loaded Ga₂O₃ cluster has a bent structure, which is favorable for its photocatalytic reduction to CO.

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詳細情報 詳細情報について

  • CRID
    1050013861702281984
  • ISSN
    18734448
    00092614
  • HANDLE
    2433/279529
  • 本文言語コード
    en
  • 資料種別
    journal article
  • データソース種別
    • IRDB

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