A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach

Weichao Sun*, Dominique J. Tobler, Martin P Andersson

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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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.
Original languageEnglish
Article number3
JournalGeochemical Transactions
Volume22
Issue number1
Number of pages10
DOIs
Publication statusPublished - 2021

Keywords

  • Green Rust
  • Single Layer
  • Density Functional Theory
  • Fe(II)/Fe(III) Distribution
  • Spin Density
  • Cluster Approach

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