The arsenic (III)-containing sodium arsenite is considered a member of a class of materials known as toxic industrial chemicals (TICs) or toxic industrial materials (TIMs). These materials are known to be prevalent environmental hazards because they are used, stored, and transported in large quantities all over the world. In order to evaluate the environmental risks associated with sodium arsenite, an understanding of the mechanisms of degradation could provide useful insight for remediation efforts. It has been shown that the related arsenous acid complex can be oxidized from arsenite [As(III)] to arsenate [As(IV)]. However, there is little documentation on the exact mechanisms of the oxidation of sodium arsenite. Our study seeks to elucidate the reaction mechanism using density functional theory.

Sodium arsenite oxidation by hydroxyl radical: A density functional study

ACS Fall 2021

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