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

• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（3）
• 所属期刊栏目: INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY
• 页码范围: 583-587
• 页数: 5页
• 语种: 英文
• DOI: 10.1088/1674-1056/abd77e

摘要

Understanding the mechanism of the interfacial reaction between the cathode material and the electrolyte is a signif-icant 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 car-bonyl 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.