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...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.展开更多
CeN_(3)O_(9)·6H_(2)O(0.5,1.0,1.5,and 2.0 g/L)was added into an 8.0%NaCl electrolyte solution to investigate this electrolyte for use in a Mg-air battery.The effects of the amount of CeN_(3)O_(9)-6H_(2)O on the co...CeN_(3)O_(9)·6H_(2)O(0.5,1.0,1.5,and 2.0 g/L)was added into an 8.0%NaCl electrolyte solution to investigate this electrolyte for use in a Mg-air battery.The effects of the amount of CeN_(3)O_(9)-6H_(2)O on the corrosion resistance of an AZ31 Mg alloy anode and battery performance were investigated using microstructure,electrochemical(dynamic potential polarization method and electrochemical impedance spectroscopy),and battery measurements.The re sults show that the addition of CeN_(3)O_(9)·6H_(2)O to the electrolyte leads to the formation of a Ce(OH)_(3)protective film on the surface of the AZ31 Mg alloy that improves the corrosion resistance of the Mg alloy.An increase in the concentration of CeN_(3)O_(9)·6H_(2)O results in a denser Ce(OH)_(3)protective film and decreases corrosion rate of the AZ31 Mg alloy.When the concentration of CeN_(3)O_(9)·6H_(2)O is 1.0 g/L,the corrosion rate of the Mg alloy is the lowest with a corrosion inhibition rate of70.4%.However,the corrosion rate increases due to the dissolution of the Ce(OH)_(3)protective film when the concentration of CeN_(3)O_(9)-6H_(2)O is greater than 1.0 g/L.Immersing the Mg alloy in the electrolyte solution containing CeN_(3)O_(9)-6H_(2)O for 50 h leads to the formation of the Ce(HO)_(3)protective film on its surface,which was confirmed by scanning electron microscopy of the AZ31 alloy.The Mg^(2+)charge transfer resistance increases by 69.5Ωfrom the equivalent circuit diagram,which improves the corrosion resistance of the Mg alloy.The discharge performance of CeN_(3)O_(9)·6H_(2)O improves according to a discharge test,and the discharge time increases by 40 min.展开更多
基金This work was supported in part by the High Performance Com-puting Center of Central South UniversityThis study was finan-cially supported by the National Natural Science Foundation of China(No.51674291).
文摘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.
基金Project supported by the National Natural Science Foundation of China(22168019,52074141)。
文摘CeN_(3)O_(9)·6H_(2)O(0.5,1.0,1.5,and 2.0 g/L)was added into an 8.0%NaCl electrolyte solution to investigate this electrolyte for use in a Mg-air battery.The effects of the amount of CeN_(3)O_(9)-6H_(2)O on the corrosion resistance of an AZ31 Mg alloy anode and battery performance were investigated using microstructure,electrochemical(dynamic potential polarization method and electrochemical impedance spectroscopy),and battery measurements.The re sults show that the addition of CeN_(3)O_(9)·6H_(2)O to the electrolyte leads to the formation of a Ce(OH)_(3)protective film on the surface of the AZ31 Mg alloy that improves the corrosion resistance of the Mg alloy.An increase in the concentration of CeN_(3)O_(9)·6H_(2)O results in a denser Ce(OH)_(3)protective film and decreases corrosion rate of the AZ31 Mg alloy.When the concentration of CeN_(3)O_(9)·6H_(2)O is 1.0 g/L,the corrosion rate of the Mg alloy is the lowest with a corrosion inhibition rate of70.4%.However,the corrosion rate increases due to the dissolution of the Ce(OH)_(3)protective film when the concentration of CeN_(3)O_(9)-6H_(2)O is greater than 1.0 g/L.Immersing the Mg alloy in the electrolyte solution containing CeN_(3)O_(9)-6H_(2)O for 50 h leads to the formation of the Ce(HO)_(3)protective film on its surface,which was confirmed by scanning electron microscopy of the AZ31 alloy.The Mg^(2+)charge transfer resistance increases by 69.5Ωfrom the equivalent circuit diagram,which improves the corrosion resistance of the Mg alloy.The discharge performance of CeN_(3)O_(9)·6H_(2)O improves according to a discharge test,and the discharge time increases by 40 min.
