Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance

Pham, Thanh Ngoc; Andrea Choi Tan, Beatriz; Hamamoto, Yuji; Inagaki, Kouji; Hamada, Ikutaro; Morikawa, Yoshitada

doi:https://doi.org/10.1021/acscatal.3c05673

Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance

Pham, Thanh Ngoc; Andrea Choi Tan, Beatriz; Hamamoto, Yuji et al.

ACS Catalysis, 2024, 14(3), 1443-1458

アクセス数:1,000件（2025-10-24 11:02 集計）

固定URL: https://hdl.handle.net/11094/93899

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タイトル	Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance
著者	ORCID 0000-0001-5141-8720 0000-0001-5141-8720 Scopus Author ID 57202194674 57202194674 著者名 Pham, Thanh Ngoc
	著者名 Andrea Choi Tan, Beatriz
	NRID 1000030584734 1000030584734 ORCID 0000-0003-4377-7015 0000-0003-4377-7015 researchmap permalink yuji_hamamoto yuji_hamamoto Scopus Author ID 23990614100 23990614100 著者名 Hamamoto, Yuji
	NRID 1000050273579 1000050273579 researchmap permalink read0185268 read0185268 Scopus Author ID 35513238700 35513238700 著者名 Inagaki, Kouji
	NRID 1000080419465 1000080419465 ORCID 0000-0001-5112-2452 0000-0001-5112-2452 researchmap permalink ihamada ihamada Scopus Author ID 7005614511 7005614511 著者名 Hamada, Ikutaro
	NRID 1000080358184 1000080358184 researchmap permalink read0118585 read0118585 Scopus Author ID 56042230400 56042230400 著者名 Morikawa, Yoshitada
キーワード等	DFT
	global optimization
	machine learning
	metal−support interaction
	oxidative dispersion
	sintering
	thermodynamics
内容	Pham T.N., Andrea Choi Tan B., Hamamoto Y., et al. Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance. ACS Catalysis , 1443 (2024); https://doi.org/10.1021/acscatal.3c05673.
抄録	Self-regenerative materials are keys to the development of stable catalysts used under high temperature condition, e.g., three-way catalyst converters in automobiles. Among others, metal nanoparticles supported on perovskite oxides are promising ones. However, little is known about their atomistic details, which are crucial for understanding and development of thermally stable catalysts. Herein, we present a machine-learning-enhanced density functional theory study of PdxOy nanoparticles supported on a Sr3Ti2O7(001) surface and demonstrate that supported oxidized Pd particles fulfill the conditions for the self-regenerative catalysts. Under the oxidative condition, the solid-solution reaction of Pd with the support is found to be preferable but is limited to the vicinity of the surface. Furthermore, formation of PdO-like clusters enhances their binding strength to the support, inhibiting the agglomeration (sintering) of the PdxOy nanoparticles. We present detailed thermodynamic and electronic structure analyses and clarify the roles of the oxide support, cluster size of the oxidized metal nanoparticle, and the metal-support interaction. This work may provide a guideline for the rational design of the thermally stable catalyst against sintering.
出版者	American Chemical Society
収録物名	ACS Catalysis
巻(号)	14(3)
ページ	1443-1458
刊行年月	2024-02-02
言語	英語
ハンドルURL	https://hdl.handle.net/11094/93899
eISSN	21555435
関連情報 (isVersionOf)	DOI (出版社版) https://doi.org/10.1021/acscatal.3c05673
アクセス権	open access
権利情報	This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Catalysis, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acscatal.3c05673.
出版タイプ	Accepted Manuscript
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
DCMI資源タイプ	text
DCTERMS.bibliographicCitation	ACS Catalysis. 2024, 14(3), p. 1443-1458
DC.title	Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance
DC.creator	Pham, Thanh Ngoc
	Andrea Choi Tan, Beatriz
	Hamamoto, Yuji
	Inagaki, Kouji
	Hamada, Ikutaro
	Morikawa, Yoshitada
DC.publisher	American Chemical Society
DC.language' scheme='DCTERMS.RFC1766	英語
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2024-02-02
DC.identifier	https://doi.org/10.1021/acscatal.3c05673
DC.subject	DFT
	global optimization
	machine learning
	metal−support interaction
	oxidative dispersion
	sintering
	thermodynamics
DC.description	Pham T.N., Andrea Choi Tan B., Hamamoto Y., et al. Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance. ACS Catalysis , 1443 (2024); https://doi.org/10.1021/acscatal.3c05673.
DCTERMS.abstract	Self-regenerative materials are keys to the development of stable catalysts used under high temperature condition, e.g., three-way catalyst converters in automobiles. Among others, metal nanoparticles supported on perovskite oxides are promising ones. However, little is known about their atomistic details, which are crucial for understanding and development of thermally stable catalysts. Herein, we present a machine-learning-enhanced density functional theory study of PdxOy nanoparticles supported on a Sr3Ti2O7(001) surface and demonstrate that supported oxidized Pd particles fulfill the conditions for the self-regenerative catalysts. Under the oxidative condition, the solid-solution reaction of Pd with the support is found to be preferable but is limited to the vicinity of the surface. Furthermore, formation of PdO-like clusters enhances their binding strength to the support, inhibiting the agglomeration (sintering) of the PdxOy nanoparticles. We present detailed thermodynamic and electronic structure analyses and clarify the roles of the oxide support, cluster size of the oxidized metal nanoparticle, and the metal-support interaction. This work may provide a guideline for the rational design of the thermally stable catalyst against sintering.
DC.rights	This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Catalysis, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acscatal.3c05673.
DC.format	93899
citation_title	Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance
citation_author	Pham, Thanh Ngoc
	Andrea Choi Tan, Beatriz
	Hamamoto, Yuji
	Inagaki, Kouji
	Hamada, Ikutaro
	Morikawa, Yoshitada
citation_publisher	American Chemical Society
citation_language	英語
citation_date	2024-02-02
citation_journal_title	ACS Catalysis
citation_volume	14
citation_issue	3
citation_firstpage	1443
citation_lastpage	1458
citation_doi	https://doi.org/10.1021/acscatal.3c05673
citation_public_url	https://hdl.handle.net/11094/93899

Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance

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