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j.cplett.2018.11.036.pdf | 1.11 MB | Adobe PDF | 見る/開く |
タイトル: | Model building of metal oxide surfaces and vibronic coupling density as a reactivity index: Regioselectivity of CO₂ adsorption on Ag-loaded Ga₂O₃ |
著者: | Kojima, Yasuro Ota, Wataru Teramura, Kentaro https://orcid.org/0000-0003-2916-4597 (unconfirmed) Hosokawa, Saburo Tanaka, Tsunehiro https://orcid.org/0000-0002-1371-5836 (unconfirmed) Sato, Tohru |
著者名の別形: | 小島, 弥朗 太田, 航 寺村, 謙太郎 細川, 三郎 田中, 庸裕 佐藤, 徹 |
発行日: | Jan-2019 |
出版者: | Elsevier B.V. |
誌名: | Chemical Physics Letters |
巻: | 715 |
開始ページ: | 239 |
終了ページ: | 243 |
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. |
著作権等: | © 2018 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license. |
URI: | http://hdl.handle.net/2433/279529 |
DOI(出版社版): | 10.1016/j.cplett.2018.11.036 |
出現コレクション: | 学術雑誌掲載論文等 |
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