Abstract
In this work, the adsorption of Cs(I) on kaolinite basal surfaces has been systematically investigated by density functional theory and ab initio molecular dynamics methods. From the view of adsorption energy, the adsorption configurations of Cs(I) on siloxane surface are more stable than aluminol surface. It is confirmed there exists electron transfer from Cs(I) to kaolinite surface. The interaction between Cs(I) and nearby oxygen on siloxane surface exhibits ionic characteristic. Furthermore, the adsorption of Cs(I) on aluminol surface could be inhibited in aqueous environment owing to hydrogen bonding. The results presented here can shed light on the fixation mechanism of Cs(I) in clay minerals.
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