Adsorption of propylene carbonate on the LiMn2O4(100)surface investigated by DFT+U calculations  

作　　者：Wei Hu Wenwei Luo Hewen Wang Chuying Ouyang 胡伟;罗文崴;王鹤文;欧阳楚英(Department of Physics,Laboratory of Computational Materials Physics,Jiangxi Normal University,Nanchang 330022,China;College of Chemistry and Chemical Engineering,Hubei Key Laboratory for Processing and Application of Catalytic Materials,Huanggang Normal University,Huanggang 438000,China)

机构地区：[1]Department of Physics,Laboratory of Computational Materials Physics,Jiangxi Normal University,Nanchang 330022,China [2]College of Chemistry and Chemical Engineering,Hubei Key Laboratory for Processing and Application of Catalytic Materials,Huanggang Normal University,Huanggang 438000,China

出　　处：《Chinese Physics B》2021年第3期515-518,共4页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.51962010).

摘　　要：Understanding the mechanism of the interfacial reaction between the cathode material and the electrolyte is a significant work because the interfacial reaction is an important factor affecting the stability,capacity,and cycling performance of Li-ion batteries.In this work,spin-polarized density functional theory calculations with on-site Coulomb energy have been employed to study the adsorption of electrolyte components propylene carbonate(PC)on the LiMn2O4(100)surface.The findings show that the PC molecule prefers to interact with the Mn atom on the LiMn2O4(100)surface via the carbonyl oxygen(Oc),with the adsorption energy of−1.16 eV,which is an exothermic reaction.As the adsorption of organic molecule PC increases the Mn atoms coordination with O atoms on the(100)surface,the Mn3+ions on the surface lose charge and the reactivity is substantially decreased,which improves the stability of the surface and benefits the cycling performance.

关 键 词：Li-ions batteries ELECTROLYTE density functional theory SURFACE propylene carbonate 

分 类 号：TM912[电气工程—电力电子与电力传动]