First-principles calculation of Zn isotope fractionation during internal adsorption of soil organic matter

Zn is one of the main ore-forming elements and has important economic value. However, as a heavy metal element, excessive emission will cause serious environmental pollution. At the same time, Zn is a trace element needed for life activities, which is an important component of a variety of enzymes or coenzymes in organisms, and has great significance for biological life activities. But in high concentrations it becomes toxic and affects the health of the organism. This study is based on the first-principles calculation method of density functional theory (DFT) to accurately quantify Zn isotope balance fractionation during the internal formation of organic matter. The calculated results are as follows: Δ66/64Zn=-0.232~-3.036‰ at 25 0C. The more N and S atoms present in the donor atom, the greater the equilibrium fractionation and the greater the enrichment of lighter Zn isotopes.

Keywords: Zn isotope, isotopic fractionation, organic matter, first principle calculations

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How to cite this article:
Tiandi Zhang. First-principles calculation of Zn isotope fractionation during internal adsorption of soil organic matter. Scientific Research and Reviews, 2023, 16:131. DOI: 10.28933/srr-2023-03-2805zz

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