Adsorption of propylene carbonate on the Li Mn_2O_4 (100) surface investigated by DFT+U calculations |
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| Affiliation: | (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) |
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| 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 LiMn_2O_4(100) surface.The findings show that the PC molecule prefers to interact with the Mn atom on the LiMn_2O_4(100) surface via the carbonyl oxygen(O_c), with the adsorption energy of-1.16 e V, 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 Mn~(3+) ions on the surface lose charge and the reactivity is substantially decreased, which improves the stability of the surface and benefits the cycling performance. |
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