TY - JOUR
T1 - Cs2F5Li3对 Li2S 吸附的第一性原理计算
AU - Wang, Mengxiang
AU - Xu, Jiaxin
AU - Qin, Tianxin
AU - Liu, Xinyi
AU - Xiao, Chengjie
AU - Liu, Zhengtang
AU - Liu, Qijun
AU - Jiang, Chenglu
N1 - Publisher Copyright:
© 2025 Science Press. All rights reserved.
PY - 2025/1
Y1 - 2025/1
N2 - Lithium-sulfur batteries (LSBs) have extremely high theoretical energy density and low-cost cathode materials. However, the recycling of LSBs will produce polysulfides (LiPSs), which has a serious “shuttle effect”, resulting in highly polarized batteries, impaired battery performance, and even safety issues, and making the application of LSBs still extremely challenging. In this work, the binding energy of was used to discuss the absorption capacity of Cs2F5Li3 to Li2S, i.e., the ability to inhibit its“shuttle effect”. Based on the first-principles method of density functional theory, Cs2F5Li3 and Li2S were simulated by CASTEP software, and the binding energy of Cs2F5Li3 to Li2S is – 2.53 eV. In order to explore the mechanism of adsorption, the basic properties, electronic structures, and charge transfer of Cs2F5Li3 and Li2S bulk phases, Li2S(100), Cs2F5Li3(001), and Cs2F5Li3(001) -Li2S(100) were used for analysis. The results show that the binding energy is provided by the ionic bond between F 2p and Li 1s2s as well as S 3p and Li 1s2s, the covalent bond between S 3p and F 2p, and the relaxation exchange energy of the bonds in the system. After the section, Cs2F5Li3(001) has stronger chemical activity than Cs2F5Li3, and Li2S crystal changes from semiconductor property to metallic property. The metallic property of Cs2F5Li3(001)-Li2S(100) system improves, electrical conductivity is stronger, and photoelectric effect is stronger than that of Cs2F5Li3(001). The adsorption energy calculation results show that Cs2F5Li3 can inhibit the“shuttle effect”caused by the diffusion of Li2S, which is conducive to alleviate the problems such as slow reaction kinetics, low activity, and reduced battery capacity caused by Li2S, and it has a strong theoretical reference value for improving the performance of LSBs.
AB - Lithium-sulfur batteries (LSBs) have extremely high theoretical energy density and low-cost cathode materials. However, the recycling of LSBs will produce polysulfides (LiPSs), which has a serious “shuttle effect”, resulting in highly polarized batteries, impaired battery performance, and even safety issues, and making the application of LSBs still extremely challenging. In this work, the binding energy of was used to discuss the absorption capacity of Cs2F5Li3 to Li2S, i.e., the ability to inhibit its“shuttle effect”. Based on the first-principles method of density functional theory, Cs2F5Li3 and Li2S were simulated by CASTEP software, and the binding energy of Cs2F5Li3 to Li2S is – 2.53 eV. In order to explore the mechanism of adsorption, the basic properties, electronic structures, and charge transfer of Cs2F5Li3 and Li2S bulk phases, Li2S(100), Cs2F5Li3(001), and Cs2F5Li3(001) -Li2S(100) were used for analysis. The results show that the binding energy is provided by the ionic bond between F 2p and Li 1s2s as well as S 3p and Li 1s2s, the covalent bond between S 3p and F 2p, and the relaxation exchange energy of the bonds in the system. After the section, Cs2F5Li3(001) has stronger chemical activity than Cs2F5Li3, and Li2S crystal changes from semiconductor property to metallic property. The metallic property of Cs2F5Li3(001)-Li2S(100) system improves, electrical conductivity is stronger, and photoelectric effect is stronger than that of Cs2F5Li3(001). The adsorption energy calculation results show that Cs2F5Li3 can inhibit the“shuttle effect”caused by the diffusion of Li2S, which is conducive to alleviate the problems such as slow reaction kinetics, low activity, and reduced battery capacity caused by Li2S, and it has a strong theoretical reference value for improving the performance of LSBs.
KW - binding energy
KW - first-principles
KW - lithium-sulfur battery
KW - shuttle effect
UR - http://www.scopus.com/inward/record.url?scp=85216251883&partnerID=8YFLogxK
U2 - 10.12442/j.issn.1002-185X.20230716
DO - 10.12442/j.issn.1002-185X.20230716
M3 - 文章
AN - SCOPUS:85216251883
SN - 1002-185X
VL - 54
SP - 224
EP - 231
JO - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
JF - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
IS - 1
ER -