期刊
GEOCHEMICAL TRANSACTIONS
卷 22, 期 1, 页码 -出版社
BMC
DOI: 10.1186/s12932-021-00076-0
关键词
Green Rust; Single Layer; Density Functional Theory; Fe(II); Fe(III) Distribution; Spin Density; Cluster Approach
资金
- European Union [675219]
By constructing three sizes of single layer cluster models of green rust, this study found that Fe(II) and Fe(III) are unevenly distributed within the single layer GR, indicating that the interior of GR is more reductive than the outer parts.
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.
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