Rational design of methane dissociation catalyst based on first principles.
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| Title: | Rational design of methane dissociation catalyst based on first principles. |
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| Authors: | Liang, Tianshui1 (AUTHOR), Liu, Zhigao1 (AUTHOR), Zhong, Wei1 (AUTHOR) zhongwei@zzu.edu.cn, Wang, Qiyan1 (AUTHOR) |
| Source: | Molecular Physics. Jun2024, Vol. 122 Issue 11, p1-12. 12p. |
| Subjects: | Methane, Density functional theory, Metallic surfaces, Alloys, Platinum group |
| Abstract: | Based on the first principle, this paper uses the generalised gradient approximation density functional theory and slab model to investigate the dissociation of methane (CH4→CH3 + H) on the surfaces of Co group (Co, Rh, Ir) and Ni group (Ni, Pd, Pt), and investigate the influence of PtIr(100), PdRh(100) and PtPd(100) on methane decomposition. From the calculated activation energies of methane dissociation on single metal surfaces and alloy surfaces,we find that Pt and Ir are better catalysts for methane dissociation in the single metals studied. In addition, methane dissociation (CH4→CH3 + H) on PtIr(100) and PdRh(100) surfaces are easier than that on single metal surfaces(Co, Rh, Ir, Ni, Pd, Pt). [ABSTRACT FROM AUTHOR] |
| Copyright of Molecular Physics is the property of Taylor & Francis Ltd 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: 178337060 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Rational design of methane dissociation catalyst based on first principles. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Liang%2C+Tianshui%22">Liang, Tianshui</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Zhigao%22">Liu, Zhigao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhong%2C+Wei%22">Zhong, Wei</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> zhongwei@zzu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Wang%2C+Qiyan%22">Wang, Qiyan</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Jun2024, Vol. 122 Issue 11, p1-12. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Methane%22">Methane</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Metallic+surfaces%22">Metallic surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Alloys%22">Alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Platinum+group%22">Platinum group</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Based on the first principle, this paper uses the generalised gradient approximation density functional theory and slab model to investigate the dissociation of methane (CH4→CH3 + H) on the surfaces of Co group (Co, Rh, Ir) and Ni group (Ni, Pd, Pt), and investigate the influence of PtIr(100), PdRh(100) and PtPd(100) on methane decomposition. From the calculated activation energies of methane dissociation on single metal surfaces and alloy surfaces,we find that Pt and Ir are better catalysts for methane dissociation in the single metals studied. In addition, methane dissociation (CH4→CH3 + H) on PtIr(100) and PdRh(100) surfaces are easier than that on single metal surfaces(Co, Rh, Ir, Ni, Pd, Pt). [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd 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: 10.1080/00268976.2023.2288936 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 1 Subjects: – SubjectFull: Methane Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Metallic surfaces Type: general – SubjectFull: Alloys Type: general – SubjectFull: Platinum group Type: general Titles: – TitleFull: Rational design of methane dissociation catalyst based on first principles. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Liang, Tianshui – PersonEntity: Name: NameFull: Liu, Zhigao – PersonEntity: Name: NameFull: Zhong, Wei – PersonEntity: Name: NameFull: Wang, Qiyan IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 00268976 Numbering: – Type: volume Value: 122 – Type: issue Value: 11 Titles: – TitleFull: Molecular Physics Type: main |
| ResultId | 1 |
