Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst

Yonemori, Tomohisa; Hamada, Yasutaka; Ishida, Tamao; Murayama, Toru; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka

doi:https://doi.org/10.1016/j.jcat.2024.115724

Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst

Yonemori, Tomohisa; Hamada, Yasutaka; Ishida, Tamao et al.

Journal of Catalysis, 2024, 438, 115724

アクセス数:707件（2025-08-15 11:24 集計）

固定URL: https://hdl.handle.net/11094/98328

閲覧可能ファイル

ファイル	フォーマット	利用条件	サイズ	閲覧回数	利用開始日	説明	information
JCatal_438_115724	pdf	なし	5.08 MB	71	2024.10.24

Creative Commons : 表示 - 非営利 - 改変禁止

論文情報

ファイル出力 EndNote Basic出力 Mendeley出力

タイトル	Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst
著者	著者名 Yonemori, Tomohisa
	著者名 Hamada, Yasutaka
	NRID 1000090444942 1000090444942 著者名 Ishida, Tamao
	NRID 1000060583531 1000060583531 著者名 Murayama, Toru
	NRID 1000030321748 1000030321748 researchmap permalink kawakamitakashi kawakamitakashi Scopus Author ID 7401566433 7401566433 著者名 Kawakami, Takashi
	NRID 1000010324865 1000010324865 researchmap permalink read0068708 read0068708 著者名 Yamanaka, Shusuke
	NRID 1000040356712 1000040356712 researchmap permalink read0118533 read0118533 Scopus Author ID 7203040649 7203040649 著者名 Okumura, Mitsutaka
キーワード等	Au cluster catalyst
	Au/POM
	CO oxidation
	DFT
内容	Yonemori T., Hamada Y., Ishida T., et al. Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst. Journal of Catalysis 438, 115724 (2024); https://doi.org/10.1016/j.jcat.2024.115724.
抄録	A polyoxometalate-supported Au cluster catalyst (Au/POM) exhibited high catalytic activity for CO oxidation at room temperature; however, its activity decreased at the reaction temperature above 60 ℃. Density functional theory calculations were performed to elucidate the unique catalytic activities. Our calculations show that the interactions between water molecules accommodated within the defect site of the support and the O2 adsorbed on the Au cluster generate active OOH− species. This OOH− species reacts readily with CO, resulting in high CO oxidation catalytic activity between −40 and 40 degrees Celsius. The activation barrier of CO oxidation over Au/POM in the presence of H2O is much lower than that in the absence of H2O. This is in good agreement with the experimental results, indicating that surface-adsorbed water allows for high CO oxidation catalytic activity around room temperature, whereas the activity decreases at higher temperatures owing to the desorption of surface-adsorbed water molecules.
出版者	Elsevier B.V.
収録物名	Journal of Catalysis
巻(号)	438
ページ	115724
刊行年月	2024-10-01
言語	英語
ハンドルURL	https://hdl.handle.net/11094/98328
PISSN	00219517
eISSN	10902694
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1016/j.jcat.2024.115724
アクセス権	open access
権利情報	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
出版タイプ	Version of Record
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCTERMS.bibliographicCitation	Journal of Catalysis. 2024, 438, p. 115724
DC.title	Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst
DC.creator	Yonemori, Tomohisa
	Hamada, Yasutaka
	Ishida, Tamao
	Murayama, Toru
	Kawakami, Takashi
	Yamanaka, Shusuke
	Okumura, Mitsutaka
DC.publisher	Elsevier B.V.
DC.language' scheme='DCTERMS.RFC1766	英語
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2024-10-01
DC.identifier	https://doi.org/10.1016/j.jcat.2024.115724
DC.subject	Au cluster catalyst
	Au/POM
	CO oxidation
	DFT
DC.description	Yonemori T., Hamada Y., Ishida T., et al. Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst. Journal of Catalysis 438, 115724 (2024); https://doi.org/10.1016/j.jcat.2024.115724.
DCTERMS.abstract	A polyoxometalate-supported Au cluster catalyst (Au/POM) exhibited high catalytic activity for CO oxidation at room temperature; however, its activity decreased at the reaction temperature above 60 ℃. Density functional theory calculations were performed to elucidate the unique catalytic activities. Our calculations show that the interactions between water molecules accommodated within the defect site of the support and the O2 adsorbed on the Au cluster generate active OOH− species. This OOH− species reacts readily with CO, resulting in high CO oxidation catalytic activity between −40 and 40 degrees Celsius. The activation barrier of CO oxidation over Au/POM in the presence of H2O is much lower than that in the absence of H2O. This is in good agreement with the experimental results, indicating that surface-adsorbed water allows for high CO oxidation catalytic activity around room temperature, whereas the activity decreases at higher temperatures owing to the desorption of surface-adsorbed water molecules.
DC.rights	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
DC.format	98328
citation_title	Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst
citation_author	Yonemori, Tomohisa
	Hamada, Yasutaka
	Ishida, Tamao
	Murayama, Toru
	Kawakami, Takashi
	Yamanaka, Shusuke
	Okumura, Mitsutaka
citation_publisher	Elsevier B.V.
citation_language	英語
citation_date	2024-10-01
citation_journal_title	Journal of Catalysis
citation_volume	438
citation_firstpage	115724
citation_doi	https://doi.org/10.1016/j.jcat.2024.115724
citation_public_url	https://hdl.handle.net/11094/98328

Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst

閲覧可能ファイル

論文情報

論文詳細を表示