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您的检索式：作者名="Xuecheng Lv"
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| 1 | An automated predictor for identifying transition states in solids显示文摘The minimum energy path(MEP)and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations.However,determination of transition paths in solids is challenging.Here,we present an evolutionary method to search for the lowest energy path and the transition state for pressure-induced structural transformations in solids without any user input or prior knowledge of possible paths.Instead,the initial paths are chosen stochastically by connecting randomly selected atoms from the initial to final structure.The MEP of these trials paths were computed and ranked in order of their energies.The matrix particle swarm optimization algorithm is then used to generate improved transition paths.The procedure is repeated until the lowest energy MEP is found.This method is validated by reproducing results of several known systems.The new method also successfully located the MEP for the direct low-temperature pressure induced transformation of face centered-cubic(FCC)silicon to the simple hexagonal(sh)phase and FCC lithium to a complex body centered-cubic cI16 high-pressure phase.The proposed method provides a convenient,robust,and reliable approach to identify the MEP of phase transformations.The method is general and applicable to a variety of problems requiring the location of the transition state. | Ketao Yin Pengyue Gao Xuecheng Shao Bo Gao Hanyu Liu Jian Lv John S.Tse Yanchao Wang Yanming Ma | 2020 | npj Computational Materials2020，，1： | 0 |
| 2 | An efficient Hauser-base electrolyte for rechargeable magnesium batteries显示文摘Rechargeable magnesium batteries(RMBs)are considered the promising candidates for post lithium-ion batteries due to the abundant storage,high capacity,and dendrite-rare characteristic of Mg anode.However,the lack of practical electrolytes impedes the development and application of RMBs.Here,through a one-step reaction of LiCl congenital-containing Knochel–Hauser base TMPL(2,2,6,6-tetrame thylpiperidinylmagnesium chloride lithium chloride complex)with Lewis acid AlCl_(3),we successfully synthesized an efficient amino-magnesium halide TMPLA electrolyte.Raman and mass spectroscopy identified that the electrolyte comprises the typical di-nuclear copolymer[Mg_(2)Cl_(3)·6THF]+cation group and[(TMP)2AlCl_(2)]-anion group,further supported by the results of density functional theory calculations(DFT)and the Molecular dynamics(MD)simulations.The TMPLA electrolyte exhibits promising electrochemical performance,including available anodic stability(>2.65 V vs.SS),high ionic conductivity(6.05mS cm^(-1)),and low overpotential(<0.1 V)as well as appropriate Coulombic efficiency(97.3%)for Mg plating/stripping.Both the insertion Mo6S8cathode and conversion Cu S cathode delivered a desirable electrochemical performance with high capacity and good cycling stability based on the TMPLA electrolyte.In particular,when compatible with low cost and easily synthesized Cu S,the Cu S||Mg cell displayed an extremely high discharge capacity of 458.8 mAh g^(-1)for the first cycle and stabilized at 170.2 mAh g^(-1)with high Coulombic efficiency(99.1%)after 50 cycles at 0.05 C.Our work proposes an efficient electrolyte with impressive compatibility with Mg anode and insertion/conversion cathode for practical RMBs and provides a more profound knowledge of the Lewis acid–base reaction mechanisms. | Mingxiang Cheng Yaru Wang Duo Zhang Shuxin Zhang Yang Yang Xuecheng Lv Jiulin Wang Yanna NuLi | 2023 | Journal of Energy Chemistry2023，，1： | 0 |
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