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Several important equilibrium Si isotope fractionation factors among minerals, organic molecules and the H4SiO4 solution are complemented to facilitate the explanation of the distributions of Si isotopes in Earth’s surface environments. The results reveal that, in comparison to aqueous H4SiO4, heavy Si isotopes will be significantly enriched in secondary silicate minerals. On the contrary, quadra-coordinated...
Equilibrium Si isotope fractionation factors among orthosilicic acid (i.e.,H4SiO4(aq)), quartz and the adsorption complexes of H4SiO4(aq) on Fe(III)-oxyhydroxide surface were calculated using the full-electron wave-function quantum chemistry methods [i.e., B3LYP/6-311G(2df,p)] with a new cluster-model-based treatment. Solvation effects were carefully included in our calculations via water-droplet...
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