Insights into the adsorption performance and mechanism of hydrated Ca ion on talc(001) basal surface from DFT calculation

作     者：Yuanjia Luo Leming Ou Jianhua Chen Guofan Zhang Yuqin Xia Bohan Zhu Hanyu Zhou Yuanjia Luo;Leming Ou;Jianhua Chen;Guofan Zhang;Yuqin Xia;Bohan Zhu;Hanyu Zhou

作者机构：School of Minerals Processing and BioengineeringCentral South UniversityChangsha 410083China School of ResourcesEnvironment and MaterialsGuangxi UniversityNanning 530004China 

出 版 物：《International Journal of Mining Science and Technology》 (矿业科学技术学报（英文版）)

年 卷 期：2022年第32卷第4期

页      面：887-896页

核心收录：

学科分类：0819[工学-矿业工程] 081902[工学-矿物加工工程] 08[工学] 

基　　金：supported in part by the High Performance Computing Center of Central South University financially supported by the National Natural Science Foundation of China (No.51674291) 

主　　题：Ca ion Talc surface Adsorption DFT H_(2)O Bridge 

摘      要：The utilization of Ca ion as assistant depressant of CMC on talc has been widely ***,the study on the adsorption mechanism of Ca ion on talc surface is very crucial for understanding the performance of CMC on talc *** this paper,mechanism insights into hydrated Ca ion adsorption on talc(001) basal surface were creatively provided using DFT calculation.[Ca(H_(2)O)_6]^(2+) and [Ca(OH)(H_(2)O)_(3)]^(+) were determined as the effective hydrate components for Ca ion adsorption,and the top O site was the most favorable position for their adsorptions on talc ***,the adsorption mechanisms of [Ca(H_(2)O)_6]^(2+) and [Ca(OH)(H_(2)O)_(3)]^(+) on talc surface were found to be not the Ca-O chemical bond,but the hydrogen bonding formed by the H atom of the H_(2)O ligand and the surface O atom.H_(2)O acted like a bridge to connect them to the talc ***,the hydrogen bonding was formed due to the hybridization of H 1s orbital with the O 2s,O 2p ***,electrons transferred between the H atom and the surface O *** work provides theoretical insights into the Ca ion adsorption on talc surface,which can help deeply understand the talc flotation using CMC as depression.