Abstract
To design a reasonable structure of cathode with high electrical conductivity is important for the development of the lithium-sulfur batteries. Less electronic conductivity of cathode will lead to the poor rate capability. In this paper, we constructed the Li2S-P2S5 system as the composite cathode model of the lithium-sulfur battery and used first-principles calculations to study P2S5-adsorbed Li2S(110) surface, including surface's structural stability, absorption type, and electronic properties. It is found that P2S5 is strongly adsorbed on the Li2S(110) surface with the adsorption energy -7.16 eV per molecule. Our calculations reveal the micro mechanism why the Li2S-P2S5 is a high-performance composite cathode material: appearance of new electronic states and the formation of two PS43− from per P2S5 molecule.
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