Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory

Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidati...
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Autor*in:	Sihang Liu [verfasserIn] Jie Zong [verfasserIn] Zhi-Jian Zhao [verfasserIn] Jinlong Gong [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Übergeordnetes Werk:	In: Green Chemical Engineering - KeAi Communications Co. Ltd., 2021, 1(2020), 1, Seite 56-62
Übergeordnetes Werk:	volume:1 ; year:2020 ; number:1 ; pages:56-62

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.1016/j.gce.2020.09.006

Katalog-ID:	DOAJ015635015

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520			\|a Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers.
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allfields	10.1016/j.gce.2020.09.006 doi (DE-627)DOAJ015635015 (DE-599)DOAJ2276178f31214c73a8f92e9d286cc32c DE-627 ger DE-627 rakwb eng TP155-156 QD415-436 Sihang Liu verfasserin aut Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers. Chemical engineering Biochemistry Jie Zong verfasserin aut Zhi-Jian Zhao verfasserin aut Jinlong Gong verfasserin aut In Green Chemical Engineering KeAi Communications Co. Ltd., 2021 1(2020), 1, Seite 56-62 (DE-627)1760645354 (DE-600)3072980-4 26669528 nnns volume:1 year:2020 number:1 pages:56-62 https://doi.org/10.1016/j.gce.2020.09.006 kostenfrei https://doaj.org/article/2276178f31214c73a8f92e9d286cc32c kostenfrei http://www.sciencedirect.com/science/article/pii/S2666952820300066 kostenfrei https://doaj.org/toc/2666-9528 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2020 1 56-62
spelling	10.1016/j.gce.2020.09.006 doi (DE-627)DOAJ015635015 (DE-599)DOAJ2276178f31214c73a8f92e9d286cc32c DE-627 ger DE-627 rakwb eng TP155-156 QD415-436 Sihang Liu verfasserin aut Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers. Chemical engineering Biochemistry Jie Zong verfasserin aut Zhi-Jian Zhao verfasserin aut Jinlong Gong verfasserin aut In Green Chemical Engineering KeAi Communications Co. Ltd., 2021 1(2020), 1, Seite 56-62 (DE-627)1760645354 (DE-600)3072980-4 26669528 nnns volume:1 year:2020 number:1 pages:56-62 https://doi.org/10.1016/j.gce.2020.09.006 kostenfrei https://doaj.org/article/2276178f31214c73a8f92e9d286cc32c kostenfrei http://www.sciencedirect.com/science/article/pii/S2666952820300066 kostenfrei https://doaj.org/toc/2666-9528 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2020 1 56-62
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allfieldsGer	10.1016/j.gce.2020.09.006 doi (DE-627)DOAJ015635015 (DE-599)DOAJ2276178f31214c73a8f92e9d286cc32c DE-627 ger DE-627 rakwb eng TP155-156 QD415-436 Sihang Liu verfasserin aut Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers. Chemical engineering Biochemistry Jie Zong verfasserin aut Zhi-Jian Zhao verfasserin aut Jinlong Gong verfasserin aut In Green Chemical Engineering KeAi Communications Co. Ltd., 2021 1(2020), 1, Seite 56-62 (DE-627)1760645354 (DE-600)3072980-4 26669528 nnns volume:1 year:2020 number:1 pages:56-62 https://doi.org/10.1016/j.gce.2020.09.006 kostenfrei https://doaj.org/article/2276178f31214c73a8f92e9d286cc32c kostenfrei http://www.sciencedirect.com/science/article/pii/S2666952820300066 kostenfrei https://doaj.org/toc/2666-9528 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2020 1 56-62
allfieldsSound	10.1016/j.gce.2020.09.006 doi (DE-627)DOAJ015635015 (DE-599)DOAJ2276178f31214c73a8f92e9d286cc32c DE-627 ger DE-627 rakwb eng TP155-156 QD415-436 Sihang Liu verfasserin aut Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers. Chemical engineering Biochemistry Jie Zong verfasserin aut Zhi-Jian Zhao verfasserin aut Jinlong Gong verfasserin aut In Green Chemical Engineering KeAi Communications Co. Ltd., 2021 1(2020), 1, Seite 56-62 (DE-627)1760645354 (DE-600)3072980-4 26669528 nnns volume:1 year:2020 number:1 pages:56-62 https://doi.org/10.1016/j.gce.2020.09.006 kostenfrei https://doaj.org/article/2276178f31214c73a8f92e9d286cc32c kostenfrei http://www.sciencedirect.com/science/article/pii/S2666952820300066 kostenfrei https://doaj.org/toc/2666-9528 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2020 1 56-62
language	English
source	In Green Chemical Engineering 1(2020), 1, Seite 56-62 volume:1 year:2020 number:1 pages:56-62
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authorswithroles_txt_mv	Sihang Liu @@aut@@ Jie Zong @@aut@@ Zhi-Jian Zhao @@aut@@ Jinlong Gong @@aut@@
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author	Sihang Liu
spellingShingle	Sihang Liu misc TP155-156 misc QD415-436 misc Chemical engineering misc Biochemistry Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory
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topic_title	TP155-156 QD415-436 Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory
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title	Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory
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title_sort	exploring the initial oxidation of pt, pt3ni, pt3au (111) surfaces: a genetic algorithm based global optimization with density functional theory
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title_auth	Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory
abstract	Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers.
abstractGer	Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers.
abstract_unstemmed	Noble metal alloys are one of the most commonly used heterogeneous catalysts. During many reactions, the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic. This paper describes a density functional theory study to explore the initial oxidation stages of the Pt-based surfaces, which are widely-used catalysts in various clean energy conversion processes. By applying a genetic algorithm based global optimization, we identified new surface phases at relatively high O coverages, 1 ML and 3/2 ML, on Pt and Pt alloy (111) surfaces. The existence of O transforms the metallic surfaces, creating oxide skins with different morphology and composition. Metals with higher reducibility are pulled out to the outmost surface, to bind with O atoms. The lattice constant affects the binding strength of O atoms over certain oxide skins. Moreover, the strain effect plays a crucial role in the formation of oxide overlayers.
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title_short	Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory
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Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory

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