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dc.contributor.author | Ota, Wataru | en |
dc.contributor.author | Kojima, Yasuro | en |
dc.contributor.author | Hosokawa, Saburo | en |
dc.contributor.author | Teramura, Kentaro | en |
dc.contributor.author | Tanaka, Tsunehiro | en |
dc.contributor.author | Sato, Tohru | en |
dc.contributor.alternative | 太田, 航 | ja |
dc.contributor.alternative | 細川, 三郎 | ja |
dc.contributor.alternative | 寺村, 謙太郎 | ja |
dc.contributor.alternative | 田中, 庸裕 | ja |
dc.contributor.alternative | 佐藤, 徹 | ja |
dc.date.accessioned | 2021-02-16T04:47:18Z | - |
dc.date.available | 2021-02-16T04:47:18Z | - |
dc.date.issued | 2021-01-28 | - |
dc.identifier.uri | http://hdl.handle.net/2433/261700 | - |
dc.description | 環境触媒が窒素酸化物を除去するメカニズムを理論的に解明 --自動車排ガス浄化触媒における触媒担体の役割--. 京都大学プレスリリース. 2021-01-04. | ja |
dc.description.abstract | The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for NO reduction on a Cu/γ-alumina heterogeneous catalyst. For the solid surface, computational models of the γ-alumina surface are constructed based on the Step-by-Step Hydrogen Termination (SSHT) approach. Dangling bonds, which appear upon cutting the crystal structure of a model, are terminated stepwise with H atoms until the model has an appropriate energy gap. The obtained SSHT models reflect the realistic infrared (IR) and ultraviolet-visible (UV/Vis) spectra. Vibronic coupling density (VCD), as a reactivity index, is employed to elucidate the regioselectivity of Cu adsorption on γ-alumina and that of NO adsorption on Cu/γ-alumina in place of the frontier orbital theory that could not provide clear results. We discovered that the highly dispersed Cu atoms are loaded on Lewis-basic O atoms, which is known as the anchoring effect, located in the tetrahedral sites of the γ-alumina surface. The role of the γ-alumina support is to raise the frontier orbital of the Cu catalyst, which in turn gives rise to the electron back-donation from Cu/γ-alumina to NO. In addition, the penetration of the VCD distribution of Cu/γ-alumina into the γ-alumina support indicates that the excessive reaction energy dissipates into the support after NO adsorption and reduction. In other words, the support plays the role of a heat bath. The NO reduction on Cu/γ-alumina proceeds even in an oxidative atmosphere because the Cu–NO bond is strong compared to the Cu–O₂ bond. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry (RSC) | en |
dc.rights | This is the accepted manuscript of the article, which has been published in final form at https://doi.org/10.1039/D0CP04895J. | en |
dc.rights | The full-text file will be made open to the public on 26 November 2021 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. | en |
dc.rights | この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 | ja |
dc.rights | This is not the published version. Please cite only the published version. | en |
dc.title | A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.jtitle | Physical Chemistry Chemical Physics | en |
dc.identifier.volume | 23 | - |
dc.identifier.issue | 4 | - |
dc.identifier.spage | 2575 | - |
dc.identifier.epage | 2585 | - |
dc.relation.doi | 10.1039/D0CP04895J | - |
dc.textversion | author | - |
dc.address | Fukui Institute for Fundamental Chemistry, Kyoto University・Department of Molecular Engineering, Graduate School of Engineering, Kyoto University | en |
dc.address | Department of Molecular Engineering, Graduate School of Engineering, Kyoto University | en |
dc.address | Department of Molecular Engineering, Graduate School of Engineering, Kyoto University・Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University | en |
dc.address | Department of Molecular Engineering, Graduate School of Engineering, Kyoto University・Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University | en |
dc.address | Department of Molecular Engineering, Graduate School of Engineering, Kyoto University・Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University | en |
dc.address | Fukui Institute for Fundamental Chemistry, Kyoto University・Department of Molecular Engineering, Graduate School of Engineering, Kyoto University・Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University | en |
dc.identifier.pmid | 33305299 | - |
dc.relation.url | https://www.kyoto-u.ac.jp/ja/research-news/2021-01-04 | - |
dcterms.accessRights | open access | - |
datacite.date.available | 2021-11-26 | - |
datacite.awardNumber | 18K05261 | - |
dc.identifier.pissn | 1463-9076 | - |
dc.identifier.eissn | 1463-9084 | - |
jpcoar.funderName | 日本学術振興会 | ja |
jpcoar.funderName.alternative | Japan Society for the Promotion of Science (JSPS) | en |
出現コレクション: | 学術雑誌掲載論文等 |
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