A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach
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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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BMC
2021-06-01
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| Series: | Geochemical Transactions |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s12932-021-00076-0 |
| _version_ | 1818668922702921728 |
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| author | Weichao Sun Dominique J. Tobler Martin P. Andersson |
| author_facet | Weichao Sun Dominique J. Tobler Martin P. Andersson |
| author_sort | Weichao Sun |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-17T06:44:01Z |
| format | Article |
| id | doaj.art-9821e79e1bc244f2a05aec6d505be47c |
| institution | Directory Open Access Journal |
| issn | 1467-4866 |
| language | English |
| last_indexed | 2024-12-17T06:44:01Z |
| publishDate | 2021-06-01 |
| publisher | BMC |
| record_format | Article |
| series | Geochemical Transactions |
| spelling | doaj.art-9821e79e1bc244f2a05aec6d505be47c2022-12-21T21:59:48ZengBMCGeochemical Transactions1467-48662021-06-0122111010.1186/s12932-021-00076-0A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approachWeichao Sun0Dominique J. Tobler1Martin P. Andersson2Nano-Science Center, Department of Chemistry, University of CopenhagenNano-Science Center, Department of Chemistry, University of CopenhagenDepartment of Chemical and Biochemical Engineering, Technical University of DenmarkAbstract 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.https://doi.org/10.1186/s12932-021-00076-0Green RustSingle LayerDensity Functional TheoryFe(II)/Fe(III) DistributionSpin DensityCluster Approach |
| spellingShingle | Weichao Sun Dominique J. Tobler Martin P. Andersson A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach Geochemical Transactions Green Rust Single Layer Density Functional Theory Fe(II)/Fe(III) Distribution Spin Density Cluster Approach |
| title | A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach |
| title_full | A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach |
| title_fullStr | A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach |
| title_full_unstemmed | A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach |
| title_short | A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach |
| title_sort | density functional theory study of fe ii fe iii distribution in single layer green rust a cluster approach |
| topic | Green Rust Single Layer Density Functional Theory Fe(II)/Fe(III) Distribution Spin Density Cluster Approach |
| url | https://doi.org/10.1186/s12932-021-00076-0 |
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