典型文献
Hydration mechanisms of smithsonite from DFT-D calculations and MD simulations
文献摘要：
Investigation on the mineral-water interactions is crucial for understanding the subsequent interfacial reactions.Currently,the hydration mechanisms of smithsonite are still obscure.In this paper,the adsorp-tion of H2O 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,con-centration profile,radial distribution function and self-diffusion coefficient.We found that single H2O preferred to be dissociated on smithsonite(101)surface via the interaction of surface Zn with the Ow of H2O and H-bond between Hw of H2O and surface Os.However,dissociation adsorption and molecular adsorption coexisted on the smithsonite surface at a high coverage rate of H2O,and dissociation adsorp-tion remained the main adsorption mechanism.Moreover,we found the interaction between smithsonite surface and H2O was weakened as a function of H2O coverage,which was because the presence of inter-layer H2O and different layers of H2O decreased the reactivity of the smithsonite surface.The H2O is mainly adsorbed on the smithsonite surface by forming three layers of H2O(about 10-15 ?),with the ordering degree gradually decreasing.
文献关键词：
中图分类号：
作者姓名：
Yuanjia Luo;Leming Ou;Jianhua Chen;Guofan Zhang;Yuqin Xia;Bohan Zhu;Hanyu Zhou
作者机构：
School of Minerals Processing and Bioengineering,Central South University,Changsha 410083,China;College of Resources and Metallurgy,Guangxi University,Nanning 530004,China
文献出处：
引用格式：
[1]Yuanjia Luo;Leming Ou;Jianhua Chen;Guofan Zhang;Yuqin Xia;Bohan Zhu;Hanyu Zhou-.Hydration mechanisms of smithsonite from DFT-D calculations and MD simulations)[J].矿业科学技术学报（英文版）,2022(03):605-613
A类：
smithsonite
B类：
Hydration,mechanisms,from,DFT,calculations,MD,simulations,Investigation,mineral,water,interactions,crucial,understanding,subsequent,interfacial,reactions,Currently,hydration,are,still,obscure,this,paper,H2O,different,coverage,rates,surface,was,innovatively,investigated,using,density,functional,theory,molecular,dynamics,by,analyzing,adsorption,model,energy,atomic,distance,state,electron,difference,con,centration,profile,radial,distribution,self,diffusion,coefficient,We,found,that,single,preferred,dissociated,via,Ow,bond,between,Hw,Os,However,dissociation,coexisted,high,remained,Moreover,weakened,which,because,presence,layers,decreased,reactivity,mainly,adsorbed,forming,three,about,ordering,degree,gradually,decreasing
AB值：
0.499007
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