High chemisorption abilities of hydrogen and oxygen on ultrasmall iron clusters: A first-principles study.
Saved in:
| Title: | High chemisorption abilities of hydrogen and oxygen on ultrasmall iron clusters: A first-principles study. |
|---|---|
| Authors: | Wang, Zongying1,2, Liang, Tianshui1,2, Yang, Yongpeng1 ypyang2017@zzu.edu.cn, Shen, Xiangjian1 xjshen85@zzu.edu.cn |
| Source: | Chemical Physics Letters. Aug2018, Vol. 705, p59-64. 6p. |
| Subjects: | Chemisorption, Iron clusters, Chemical bonds, Oxygen atom transfer reactions, Hydrogen atom |
| Abstract: | The interactions between atoms and small metal clusters are of great significance in the exploration of novel bonding mechanism. We present the strong chemisorption abilities of ultrasmall iron clusters interacting with large numbers of hydrogen and oxygen atoms from first-principles calculations. Geometric structures show that, the maximum numbers of the sequential hydrogen (oxygen) chemisorption on Fe 1 to Fe 4 clusters can be 11 to 28 (only 5 to 11). Using ab initio molecular dynamics, different kinds of hydrogen diffusion behaviors are found in the Fe H systems, and two main types of Fe O bonds are addressed in the stable Fe O systems. [ABSTRACT FROM AUTHOR] |
| Copyright of Chemical Physics Letters 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 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 130043481 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: High chemisorption abilities of hydrogen and oxygen on ultrasmall iron clusters: A first-principles study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Wang%2C+Zongying%22">Wang, Zongying</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Liang%2C+Tianshui%22">Liang, Tianshui</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Yang%2C+Yongpeng%22">Yang, Yongpeng</searchLink><relatesTo>1</relatesTo><i> ypyang2017@zzu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Shen%2C+Xiangjian%22">Shen, Xiangjian</searchLink><relatesTo>1</relatesTo><i> xjshen85@zzu.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Aug2018, Vol. 705, p59-64. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Chemisorption%22">Chemisorption</searchLink><br /><searchLink fieldCode="DE" term="%22Iron+clusters%22">Iron clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+bonds%22">Chemical bonds</searchLink><br /><searchLink fieldCode="DE" term="%22Oxygen+atom+transfer+reactions%22">Oxygen atom transfer reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+atom%22">Hydrogen atom</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The interactions between atoms and small metal clusters are of great significance in the exploration of novel bonding mechanism. We present the strong chemisorption abilities of ultrasmall iron clusters interacting with large numbers of hydrogen and oxygen atoms from first-principles calculations. Geometric structures show that, the maximum numbers of the sequential hydrogen (oxygen) chemisorption on Fe 1 to Fe 4 clusters can be 11 to 28 (only 5 to 11). Using ab initio molecular dynamics, different kinds of hydrogen diffusion behaviors are found in the Fe H systems, and two main types of Fe O bonds are addressed in the stable Fe O systems. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Chemical Physics Letters 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.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=130043481 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.cplett.2018.05.045 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 59 Subjects: – SubjectFull: Chemisorption Type: general – SubjectFull: Iron clusters Type: general – SubjectFull: Chemical bonds Type: general – SubjectFull: Oxygen atom transfer reactions Type: general – SubjectFull: Hydrogen atom Type: general Titles: – TitleFull: High chemisorption abilities of hydrogen and oxygen on ultrasmall iron clusters: A first-principles study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Wang, Zongying – PersonEntity: Name: NameFull: Liang, Tianshui – PersonEntity: Name: NameFull: Yang, Yongpeng – PersonEntity: Name: NameFull: Shen, Xiangjian IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 08 Text: Aug2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 00092614 Numbering: – Type: volume Value: 705 Titles: – TitleFull: Chemical Physics Letters Type: main |
| ResultId | 1 |
