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

Number of Access:707（2025-08-14 18:27 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/98328

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Title	Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst
Creator	CreatorName Yonemori, Tomohisa
	CreatorName Hamada, Yasutaka
	NRID 1000090444942 1000090444942 CreatorName Ishida, Tamao
	NRID 1000060583531 1000060583531 CreatorName Murayama, Toru
	NRID 1000030321748 1000030321748 researchmap permalink kawakamitakashi kawakamitakashi Scopus Author ID 7401566433 7401566433 CreatorName Kawakami, Takashi
	NRID 1000010324865 1000010324865 researchmap permalink read0068708 read0068708 CreatorName Yamanaka, Shusuke
	NRID 1000040356712 1000040356712 researchmap permalink read0118533 read0118533 Scopus Author ID 7203040649 7203040649 CreatorName Okumura, Mitsutaka
Subject	Au cluster catalyst
	Au/POM
	CO oxidation
	DFT
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.
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.
Publisher	Elsevier B.V.
Source Title	Journal of Catalysis
Volume (Issue)	438
Page	115724
Date of Issued	2024-10-01
Language	English
Handle URL	https://hdl.handle.net/11094/98328
PISSN	00219517
eISSN	10902694
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1016/j.jcat.2024.115724
Access Rights	open access
CopyRight	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
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	English
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	English
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

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