首页|Hydration mechanisms of smithsonite from DFT-D calculations and MD simulations
Hydration mechanisms of smithsonite from DFT-D calculations and MD simulations
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NETL
NSTL
万方数据
维普
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 Å),with the ordering degree gradually decreasing.
NETL
NSTL
万方数据
维普
