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Theoretical isotope fractionation of cadmium during complexation with organic ligands

文献类型：期刊论文

作者Zhao, Yang1; Li, Yongbing5; Wiggenhauser, Matthias2,3; Yang, Junli1; Sarret, Geraldine3; Cheng, Qi1; Liu, Jianming1,4; Shi, Yaolin5
刊名CHEMICAL GEOLOGY
出版日期2021-06-20
卷号571页码:10
关键词Cd isotope Organic complexes Equilibrium isotope fractionation O N S donor Destiny functional theory Isotope biogeochemistry
ISSN号0009-2541
DOI10.1016/j.chemgeo.2021.120178
英文摘要Cadmium (Cd) isotopes are an important tool to better understand the inorganic and organic geochemistry of Cd. Organic ligands play a key role to control the toxicity and mobility of Cd in living organisms and also in terrestrial and aquatic environments. Therefore, knowledge of the equilibrium isotope fractionation of Cd with organic ligands is crucial to further advance Cd isotope source and process tracing in the field of biogeochemistry. In this study, we calculated reduced partition function ratios (103ln?) of Cd isotopes in various organic Cd complexes by density functional theory. The calculations revealed that the 103ln? of 114Cd/110Cd for these complexes decreased in the order of Cd(Hcit)(H2cit)- > Cd(cit)(H2O)3- > CdH(cit)(H2O)4 > CdEDTA > Cd (his)2H2O > Cd(cit)24- ? Cd(H2O)62+ > Cd(H2O)42+ > Cd(cys)(H2O)32+ > Cd(GS)2(H2O)22- > Cd(DMPS)(H2O)2- > Cd(DMPS)24- at 0?100 ?C. In general, heavier Cd isotopes preferably bind to oxygen and nitrogen donor atoms while lighter Cd isotopes bind to sulfur donor atoms of organic ligands. Thus, the previously observed immobilization of light Cd isotopes in living organisms could be related to Cd detoxification processes with sulfur. The predicted equilibrium isotope fractionation will strengthen Cd isotopes as a process tracing tool in living organisms and will improve the understanding of Cd isotope cycling in aquatic and terrestrial systems.
WOS关键词MOLECULAR-ORBITAL METHODS ; AUGMENTED BASIS-SETS ; PB-CD DEPOSIT ; ZN ; SOIL ; ZINC ; FE ; CU ; IDENTIFICATION ; SULFUR
资助项目National Natural Science Foundation of China[41872160] ; Key Project of National Natural Science Foundation of China[41530315] ; DREAM project of MOST of China[2016YFC0600401] ; Swiss National Research Foundation[P2EZP2-178618]
WOS研究方向Geochemistry & Geophysics
语种英语
WOS记录号WOS:000641459500003
出版者ELSEVIER
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Swiss National Research Foundation ; Swiss National Research Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Swiss National Research Foundation ; Swiss National Research Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Swiss National Research Foundation ; Swiss National Research Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Swiss National Research Foundation ; Swiss National Research Foundation
源URL[http://ir.iggcas.ac.cn/handle/132A11/101156]  
专题地质与地球物理研究所_中国科学院矿产资源研究重点实验室
通讯作者Li, Yongbing; Wiggenhauser, Matthias
作者单位1.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
2.Swiss Fed Inst Technol, Inst Agr Sci, Eschikon 33, CH-8315 Lindau, Switzerland
3.Univ Savoie Mt Blanc, CNRS, IRD, IFSTTAR, Grenoble, France
4.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Mineral Resources, Beijing 100029, Peoples R China
5.Univ Chinese Acad Sci, Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Zhao, Yang,Li, Yongbing,Wiggenhauser, Matthias,et al. Theoretical isotope fractionation of cadmium during complexation with organic ligands[J]. CHEMICAL GEOLOGY,2021,571:10.
APA Zhao, Yang.,Li, Yongbing.,Wiggenhauser, Matthias.,Yang, Junli.,Sarret, Geraldine.,...&Shi, Yaolin.(2021).Theoretical isotope fractionation of cadmium during complexation with organic ligands.CHEMICAL GEOLOGY,571,10.
MLA Zhao, Yang,et al."Theoretical isotope fractionation of cadmium during complexation with organic ligands".CHEMICAL GEOLOGY 571(2021):10.

入库方式： OAI收割

来源：地质与地球物理研究所

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