Adsorption of propylene carbonate on the LiMn2O4 (100) surface investigated by DFT + U calculations
Wei Hu(胡伟)1, Wenwei Luo(罗文崴)1,†, Hewen Wang(王鹤文)2, and Chuying Ouyang(欧阳楚英)1
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
Abstract 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 (O c), 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.
Wei Hu(胡伟), Wenwei Luo(罗文崴), Hewen Wang(王鹤文), and Chuying Ouyang(欧阳楚英) Adsorption of propylene carbonate on the LiMn2O4 (100) surface investigated by DFT + U calculations 2021 Chin. Phys. B 30 038202
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