Adsorption of hydrated [Y(OH)2]+ on kaolinite (001) surface: Insight from DFT simulation
Adsorption of hydrated [Y(OH)2]+ on kaolinite (001) surface: Insight from DFT simulation
复制标题
水合[Y（OH）2]+在高岭石（001）表面吸附的DFT模拟
DOI：
10.1016/j.powtec.2021.04.003
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发表时间：
2021-04-13
影响因子：
5.2
通讯作者：
Zhou, Xiaowen
中科院分区：
文献类型：
--
作者：
Qiu, Tingsheng;Qiu, Sen;Zhou, Xiaowen
Yttrium(Y) is a crucial rare earth element, and it is found in the ion-adsorption rare earth ore of Jiangxi province, China, at a percentage of up to 64.9%. This study used density functional theory calculations to investigate the adsorption behaviour and bonding mechanisms of the Y ion on the surface of kaolinite (001). Understanding these would be beneficial for its mineralisation processing and exploitation. [Y(OH)(2)(H2O)(7)](+) was studied as the initial adsorption structure with the lowest binding energy of -1629.19 kJ/mol in an aqueous system. The adsorption models were divided into outer-layer and inner-layer adsorption models based on the adsorption energy and bonding mechanisms. It was found that [Y(OH)(2)(H2O)(7)](+) preferred to adsorb on the Al-OH surface with inner-layer adsorption mainly via the coordination bond of Y-O-s, and through hydrogen bonds for outer-layer adsorption. In the outer-layer adsorption, the adsorption energy of [Y(OH)(2)(H2O)(7)](+) on the Al-OH surface was higher than that on the Si-O surface because of the steric hindrance effect of the H in the hydroxyl of the Al-OH-surface. The Mulliken bond populations of Y-O-s for inner-layer adsorption showed that it was primarily dominated by the bonding orbital. (C) 2021 Published by Elsevier B.V.
