First-principle study of Ba isotopic fractionation during ion exchange processes

Ji, Xin-Yue; Wang, Yanfang; Xing, Le-Cai; Liu, Jian; Wang, Peng-Dong; Zhang, Tian-Di; Zhao, Haonan

doi:10.1007/s11631-021-00512-z

Cited by 1 publication

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References 57 publications

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“…Meanwhile, the minimizing root-mean-square error (RMSE) method is used to determine the plateau of RPFR for the Ge-containing species (Ji et al, 2022), calculated as follows: deprotonating, and added water molecules in the outer-sphere (Das, 2018). For the notorious character of Fe-containing systems, we compared the relative electronic energy of Ge-containing ferrihydrite with different spin multiplicity (Table 1), and finally determined the most suitable spin multiplicity S=61.…”

Section: Calculation Of Isotope Equilibrium Fractionation Factormentioning

confidence: 99%

Ge isotopic equilibrium fractionation between Ge-containing ferrihydrite and the aqueous solution

2022

ajbas

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Research ArticleAJBAS (2022) 5:25 Ge isotopic equilibrium fractionation between Ge-containing ferrihydrite and the aqueous solutionSince Ge has a strong affinity for Fe, iron oxyhydroxide is assumed to be one of the potential "missing sinks" of Ge.Ferrihydrite is commonly found in soil and sediments and has a strong affinity for heavy metals. In this study, the first principle method based on density functional theory was used to optimize the geometry of Ge-containing ferrihydrites and H4GeO4 aqueous solution molecular clusters at B3LYP/6-311G(d) level. Solvation effects are treated by "water-droplet" method. Finally, at 298.15 K we obtained the Ge isotopic equilibrium fractionation between Ge-containing ferrihydrites and H4GeO4 aqueous solution, Δ74/70Geferrihydrite-aq= -1.97‰. It enriches the document of Ge isotopic fractionation and helps to assist the study of Ge global cycle.

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Section: Calculation Of Isotope Equilibrium Fractionation Factormentioning

confidence: 99%

Ge isotopic equilibrium fractionation between Ge-containing ferrihydrite and the aqueous solution

2022

ajbas

View full text Add to dashboard Cite

show abstract

First-principle study of Ba isotopic fractionation during ion exchange processes

Cited by 1 publication

References 57 publications

Ge isotopic equilibrium fractionation between Ge-containing ferrihydrite and the aqueous solution

Ge isotopic equilibrium fractionation between Ge-containing ferrihydrite and the aqueous solution

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