Impact of surface adsorbed gases on hydrogen diffusion into Pd(1 0 0) subsurface from first principles.
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| Title: | Impact of surface adsorbed gases on hydrogen diffusion into Pd(1 0 0) subsurface from first principles. |
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| Authors: | Liang, Tianshui1, Kang, Huifang1, Zhong, Wei1, Bian, Huiting1 bianht@zzu.edu.cn, Zhao, Jun1 |
| Source: | Applied Surface Science. Apr2019, Vol. 473, p476-485. 10p. |
| Subjects: | Hydrogen absorption & adsorption, Diffusion, Palladium, Metal catalysts, Hydrogen embrittlement of metals, Heterogeneous catalysis |
| Abstract: | Graphical abstract Highlights • Minimum energy pathways of hydrogen diffusion into Pd(1 0 0) subsurface with varying coverages of four types of adsorbed gases (H, O, O 2 and OH) were explored by NEB method. • Their effect order on decreasing barriers of hydrogen diffusion into subsurface is as follows: O 2 > O > OH > H. • The substrate relaxation effect is influenced by these adsorbed gases with the variation of coverages. • Hydrogen adsorption would reduce the probability of hydrogen diffusion into subsurface. • Oxygen gas greatly facilitates hydrogen diffusion with an exothermal process at 0.5 ML coverage. Abstract Hydrogen diffusion from metal catalyst surface into subsurface is the key step for the heterogeneous catalysis, hydrogen purification, and hydrogen-induced embrittlement in practical applications. However, it has been scarcely concerned by previous works, especially with distinct types of adsorbates covered on surface. To deeply understand the impact of adsorbates on the microscopic mechanism for hydrogen diffusion into subsurface, four representative types of gases (H, O, O 2 , and OH) were chose to serve as adsorbates with varying coverages, and all possible minimum energy pathways were globally searched out on base of an appropriate Pd(1 0 0) surface by the NEB method. The present calculation results imply that the barriers, the stable adsorption and absorption sites for the forward and inverse diffusion routes are greatly influenced by the main features for adsorbed gases, which include electronic property, spatial structure, the relative adsorption position, and the variation of coverages. The effect ranking for four types of adsorbed gases on lowering the barriers of hydrogen diffusion into subsurface is: O 2 > O > OH > H. One exothermic process at 0.5 ML coverage particularly exhibits the good performance of oxygen gas in facilitating hydrogen diffusion. However, hydrogen is the special one that would increase diffusion barrier for the forward process at hydrogen coverages of 0.25 and 0.75 ML. Additionally, the substrate relaxation effect that plays a significant role in lowering diffusion barrier is also affected by the varying coverages of hydrogen and oxygen atoms. [ABSTRACT FROM AUTHOR] |
| Copyright of Applied Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 134296000 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Impact of surface adsorbed gases on hydrogen diffusion into Pd(1 0 0) subsurface from first principles. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Liang%2C+Tianshui%22">Liang, Tianshui</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Kang%2C+Huifang%22">Kang, Huifang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhong%2C+Wei%22">Zhong, Wei</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Bian%2C+Huiting%22">Bian, Huiting</searchLink><relatesTo>1</relatesTo><i> bianht@zzu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Zhao%2C+Jun%22">Zhao, Jun</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Applied+Surface+Science%22">Applied Surface Science</searchLink>. Apr2019, Vol. 473, p476-485. 10p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Hydrogen+absorption+%26+adsorption%22">Hydrogen absorption & adsorption</searchLink><br /><searchLink fieldCode="DE" term="%22Diffusion%22">Diffusion</searchLink><br /><searchLink fieldCode="DE" term="%22Palladium%22">Palladium</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+catalysts%22">Metal catalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+embrittlement+of+metals%22">Hydrogen embrittlement of metals</searchLink><br /><searchLink fieldCode="DE" term="%22Heterogeneous+catalysis%22">Heterogeneous catalysis</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Graphical abstract Highlights • Minimum energy pathways of hydrogen diffusion into Pd(1 0 0) subsurface with varying coverages of four types of adsorbed gases (H, O, O 2 and OH) were explored by NEB method. • Their effect order on decreasing barriers of hydrogen diffusion into subsurface is as follows: O 2 > O > OH > H. • The substrate relaxation effect is influenced by these adsorbed gases with the variation of coverages. • Hydrogen adsorption would reduce the probability of hydrogen diffusion into subsurface. • Oxygen gas greatly facilitates hydrogen diffusion with an exothermal process at 0.5 ML coverage. Abstract Hydrogen diffusion from metal catalyst surface into subsurface is the key step for the heterogeneous catalysis, hydrogen purification, and hydrogen-induced embrittlement in practical applications. However, it has been scarcely concerned by previous works, especially with distinct types of adsorbates covered on surface. To deeply understand the impact of adsorbates on the microscopic mechanism for hydrogen diffusion into subsurface, four representative types of gases (H, O, O 2 , and OH) were chose to serve as adsorbates with varying coverages, and all possible minimum energy pathways were globally searched out on base of an appropriate Pd(1 0 0) surface by the NEB method. The present calculation results imply that the barriers, the stable adsorption and absorption sites for the forward and inverse diffusion routes are greatly influenced by the main features for adsorbed gases, which include electronic property, spatial structure, the relative adsorption position, and the variation of coverages. The effect ranking for four types of adsorbed gases on lowering the barriers of hydrogen diffusion into subsurface is: O 2 > O > OH > H. One exothermic process at 0.5 ML coverage particularly exhibits the good performance of oxygen gas in facilitating hydrogen diffusion. However, hydrogen is the special one that would increase diffusion barrier for the forward process at hydrogen coverages of 0.25 and 0.75 ML. Additionally, the substrate relaxation effect that plays a significant role in lowering diffusion barrier is also affected by the varying coverages of hydrogen and oxygen atoms. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Applied Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.apsusc.2018.12.170 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 476 Subjects: – SubjectFull: Hydrogen absorption & adsorption Type: general – SubjectFull: Diffusion Type: general – SubjectFull: Palladium Type: general – SubjectFull: Metal catalysts Type: general – SubjectFull: Hydrogen embrittlement of metals Type: general – SubjectFull: Heterogeneous catalysis Type: general Titles: – TitleFull: Impact of surface adsorbed gases on hydrogen diffusion into Pd(1 0 0) subsurface from first principles. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Liang, Tianshui – PersonEntity: Name: NameFull: Kang, Huifang – PersonEntity: Name: NameFull: Zhong, Wei – PersonEntity: Name: NameFull: Bian, Huiting – PersonEntity: Name: NameFull: Zhao, Jun IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 04 Text: Apr2019 Type: published Y: 2019 Identifiers: – Type: issn-print Value: 01694332 Numbering: – Type: volume Value: 473 Titles: – TitleFull: Applied Surface Science Type: main |
| ResultId | 1 |
