A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach.
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| Title: | A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach. |
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| Authors: | Sun, Weichao1 (AUTHOR) wsun@chem.ku.dk, Tobler, Dominique J.1,2 (AUTHOR), Andersson, Martin P.3 (AUTHOR) |
| Source: | Geochemical Transactions. 6/10/2021, Vol. 22 Issue 1, p1-10. 10p. |
| Subjects: | Density functional theory, Computational chemistry, Heavy metals, Oxidation-reduction reaction, Organic conductors, Steel corrosion |
| Abstract: | Green rust (GR) is a potentially important compound for the reduction of heavy metal and organic pollutants in subsurface environment because of its high Fe(II) content, but many details of the actual reaction mechanism are lacking. The reductive capacity distribution within GR is a key to understand how and where the redox reaction occurs and computational chemistry can provide more details about the electronic properties of green rust. We constructed three sizes of cluster models of single layer GR (i.e., without interlayer molecules or ions) and calculated the charge distribution of these structures using density functional theory. We found that the Fe(II) and Fe(III) are distributed unevenly in the single layer GR. Within a certain range of Fe(II)/Fe(III) ratios, the outer iron atoms behave more like Fe(III) and the inner iron atoms behave more like Fe(II). These findings indicate that the interior of GR is more reductive than the outer parts and will provide new information to understand the GR redox interactions. [ABSTRACT FROM AUTHOR] |
| Copyright of Geochemical Transactions is the property of BioMed Central 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 |
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| Header | DbId: egs DbLabel: Engineering Source An: 150822050 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Sun%2C+Weichao%22">Sun, Weichao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> wsun@chem.ku.dk</i><br /><searchLink fieldCode="AR" term="%22Tobler%2C+Dominique+J%2E%22">Tobler, Dominique J.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Andersson%2C+Martin+P%2E%22">Andersson, Martin P.</searchLink><relatesTo>3</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Geochemical+Transactions%22">Geochemical Transactions</searchLink>. 6/10/2021, Vol. 22 Issue 1, p1-10. 10p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Heavy+metals%22">Heavy metals</searchLink><br /><searchLink fieldCode="DE" term="%22Oxidation-reduction+reaction%22">Oxidation-reduction reaction</searchLink><br /><searchLink fieldCode="DE" term="%22Organic+conductors%22">Organic conductors</searchLink><br /><searchLink fieldCode="DE" term="%22Steel+corrosion%22">Steel corrosion</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Green rust (GR) is a potentially important compound for the reduction of heavy metal and organic pollutants in subsurface environment because of its high Fe(II) content, but many details of the actual reaction mechanism are lacking. The reductive capacity distribution within GR is a key to understand how and where the redox reaction occurs and computational chemistry can provide more details about the electronic properties of green rust. We constructed three sizes of cluster models of single layer GR (i.e., without interlayer molecules or ions) and calculated the charge distribution of these structures using density functional theory. We found that the Fe(II) and Fe(III) are distributed unevenly in the single layer GR. Within a certain range of Fe(II)/Fe(III) ratios, the outer iron atoms behave more like Fe(III) and the inner iron atoms behave more like Fe(II). These findings indicate that the interior of GR is more reductive than the outer parts and will provide new information to understand the GR redox interactions. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Geochemical Transactions is the property of BioMed Central 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=150822050 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1186/s12932-021-00076-0 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 1 Subjects: – SubjectFull: Density functional theory Type: general – SubjectFull: Computational chemistry Type: general – SubjectFull: Heavy metals Type: general – SubjectFull: Oxidation-reduction reaction Type: general – SubjectFull: Organic conductors Type: general – SubjectFull: Steel corrosion Type: general Titles: – TitleFull: A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Sun, Weichao – PersonEntity: Name: NameFull: Tobler, Dominique J. – PersonEntity: Name: NameFull: Andersson, Martin P. IsPartOfRelationships: – BibEntity: Dates: – D: 10 M: 06 Text: 6/10/2021 Type: published Y: 2021 Identifiers: – Type: issn-print Value: 14674866 Numbering: – Type: volume Value: 22 – Type: issue Value: 1 Titles: – TitleFull: Geochemical Transactions Type: main |
| ResultId | 1 |
