Model building of metal oxide surfaces and vibronic coupling density as a reactivity index: Regioselectivity of CO₂ adsorption on Ag-loaded Ga₂O₃
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.
収録刊行物
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- Chemical Physics Letters
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Chemical Physics Letters 715 239-243, 2019-01
Elsevier B.V.
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詳細情報 詳細情報について
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- CRID
- 1050013861702281984
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- ISSN
- 18734448
- 00092614
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- HANDLE
- 2433/279529
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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- IRDB