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

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...

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Bibliographic Details
Main Authors: Weichao Sun, Dominique J. Tobler, Martin P. Andersson
Format: Article
Language:English
Published: BMC 2021-06-01
Series:Geochemical Transactions
Subjects:
Green Rust
Single Layer
Density Functional Theory
Fe(II)/Fe(III) Distribution
Spin Density
Cluster Approach
Online Access:https://doi.org/10.1186/s12932-021-00076-0

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