Hydration mechanisms of smithsonite from DFT-D calculations and MD simulations  

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

机构地区：[1]School of Minerals Processing and Bioengineering,Central South University,Changsha 410083,China [2]College of Resources and Metallurgy,Guangxi University,Nanning 530004,China

出　　处：《International Journal of Mining Science and Technology》2022年第3期605-613,共9页矿业科学技术学报（英文版）

基　　金：This work was supported in part by the High Performance Com-puting Center of Central South University;This study was finan-cially supported by the National Natural Science Foundation of China(No.51674291).

摘　　要：Investigation on the mineralwater interactions is crucial for understanding the subsequent interfacial reactions.Currently,the hydration mechanisms of smithsonite are still obscure.In this paper,the adsorption of H_(2)O at different coverage rates on smithsonite(101)surface was innovatively investigated using density-functional theory(DFT)calculations and molecular dynamics(MD)simulations by analyzing adsorption model,interaction energy,atomic distance,density of state,electron density difference,concentration profile,radial distribution function and self-diffusion coefficient.We found that single H_(2)O preferred to be dissociated on smithsonite(101)surface via the interaction of surface Zn with the Ow of H_(2)O and H-bond between Hw of H_(2)O and surface Os.However,dissociation adsorption and molecular adsorption coexisted on the smithsonite surface at a high coverage rate of H_(2)O,and dissociation adsorption remained the main adsorption mechanism.Moreover,we found the interaction between smithsonite surface and H_(2)O was weakened as a function of H_(2)O coverage,which was because the presence of interlayer H_(2)O and different layers of H_(2)O decreased the reactivity of the smithsonite surface.The H_(2)O is mainly adsorbed on the smithsonite surface by forming three layers of H_(2)O(about 10–15Å),with the ordering degree gradually decreasing.

关 键 词：H_(2)O Smithsonite surface DFT MD Coverage rate 

分 类 号：TD912[矿业工程—选矿] O641.1[理学—物理化学]