A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach.
| Autor: | Sun W; Nano-Science Center, Department of Chemistry, University of Copenhagen, 2100, Copenhagen, Denmark. wsun@chem.ku.dk., Tobler DJ; Nano-Science Center, Department of Chemistry, University of Copenhagen, 2100, Copenhagen, Denmark.; Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsensvej 40, 1871, Frederiksberg C, Denmark., Andersson MP; Department of Chemical and Biochemical Engineering, Technical University of Denmark, 2800 Kgs, Lyngby, Denmark. |
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| Jazyk: | angličtina |
| Zdroj: | Geochemical transactions [Geochem Trans] 2021 Jun 11; Vol. 22 (1), pp. 3. Date of Electronic Publication: 2021 Jun 11. |
| DOI: | 10.1186/s12932-021-00076-0 |
| Abstrakt: | 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. |
| Databáze: | MEDLINE |
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