|Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations|
|Yin, Li-Chang; Liang, Ji; Zhou, Guang-Min; Li, Feng; Saito, Riichiro; Cheng, Hui-Ming; Li, F; Cheng, HM (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
|Source Publication||NANO ENERGY
|Abstract||To understand the origin of the cycling performance improvement observed in lithium-sulfur (Li-S) batteries based on N-doped carbon materials, the interactions between lithium polysulfides (LiPSs) and N-doped graphene (N-G) with different doping configurations have been investigated by density functional theory calculations. It has been found that only N-G with clustered pyridinic N-dopants can strongly attract LiPSs with large enough binding energies to effectively anchor the soluble LiPSs, due to (i) an enhanced attraction between Li ions in LiPSs and pyridinic N-dopants and/or (ii) an additional attraction between S anions in LiPSs and Li ions captured by pyridinic N-dopants. This study has, for the first time, provided a fundamental understanding on the origin of the effective anchoring of LiPSs by N-doped carbon materials, which suppresses the shuttling of LiPSs and produces significant improvement in the cycling performance of Li-S batteries. These findings can also guide the design of more effective N-doped carbons or other N-rich materials for Li-S batteries, preventing the undesirable LiPS shuttling. (C) 2016 Elsevier Ltd. All rights reserved.|
; liang, ji
; zhou, guang-min
; li, feng
; cheng, hui-ming] chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china
; [saito, riichiro] tohoku univ, dept phys, sendai, miyagi 9808578, japan
Density Functional Theory Calculation
; Science & Technology - Other Topics
; Materials Science
|Funding Organization||Ministry of Science and Technology of China [2014CB932402]; National Natural Science Foundation of China [51472249, 51521091, 51525206, U1401243]; Chinese Academy of Sciences [XDA01020304, KGZD-EW-T06]; Shenyang National Laboratory for Materials Science; China Postdoctoral Science Foundation [2015M571342]; MEXT [25107005, 25286005]; Shenyang Super-computing Center (CAS)
|Corresponding Author||Li, F; Cheng, HM (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.|
Yin, Li-Chang,Liang, Ji,Zhou, Guang-Min,et al. Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations[J]. NANO ENERGY,2016,25:203-210.
Yin, Li-Chang.,Liang, Ji.,Zhou, Guang-Min.,Li, Feng.,Saito, Riichiro.,...&Cheng, HM .(2016).Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations.NANO ENERGY,25,203-210.
Yin, Li-Chang,et al."Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations".NANO ENERGY 25(2016):203-210.
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