@article{7e358f9c931943ab9bb502f2475ded0e,
title = "A DFT investigation on the origins of solvent-dependent polysulfide reduction mechanism in rechargeable Li-s batteries",
abstract = "The lithium-sulfur (Li-S) battery is one of the promising energy storage alternatives because of its high theoretical capacity and energy density. Factors governing the stability of polysulfide intermediates in Li-S batteries are complex and are strongly affected by the solvent used. Herein, the polysulfide reduction and the bond cleavage reactions are calculated in different solvent environments by the density functional theory (DFT) methods. We investigate the relationship between the donor numbers (DN) as well as the dielectric constants (ε) of the solvent system and the relative stability of different polysulfide intermediates. Our results show that the polysulfide reduction mechanism is dominated by its tendency to form the ion-pair with Li+ in different organic solvents.",
keywords = "DFT, Dielectric constant, Donor number, Li-S battery, Polysulfides, Solvent effect",
author = "Du, {Guan Ying} and Liu, {Chi You} and Li, {Elise Y.}",
note = "Funding Information: Supplementary Materials: The following are available online at http://www.mdpi.com/2073-4344/10/8/911/s1, FigSuurpepSl1e:mOepnttiamryiz MedagteeroiamlseT:trhiee sfoolflo(wa)innge uatrrea al,v(abil-adb)les ionnglliyn-ec haat rwgewdw, ma.nddp(i.ec-oi)md/xoxuxb/lsy1,-cFhigaurgreed S1p:oOlypstuimlfiizdeeds in geometries of (a) neutral, (b-d) singly-charged ,and (e-i) doubly-charged polysulfides in DMSO. Figure S2: solvent coordination numbers (n). Table S1:+ Theoretical values and+ the reported experimental results of reduction Optimized geometries of (a) [Li-(ACN)n] and (b) [Li-(DMSO)n] clusters with different solvent coordination potentials (∆E, in V) of S8, S82-, and S3•-in different solvents. numbers (n). Table S1: Theoretical values and the reported experimental results of reduction potentials (∆E, in Author Cont2r-ibution•-s : G.-Y.D. performed the theoretical calculations; G.-Y.D. and C.-Y.L. wrote the manuscript V) of S8, S8 , and S3 in different solvents. draft; E.Y.L. supervised the research and revised the manuscript. All authors discussed together. All authors have reaAduatnhdoraCgorenetdribtoutthioenps:uGb.l-iYsh.De.d pveerfrosiromnedo fththee thmeoanreutsiccarilcp atl.culations; G.-Y.D. and C.-Y.L. wrote the manuscript draft; E. Y.L. supervised the research and revised the manuscript. All authors discussed together. 106-2113-M-003-010-MY3). Funding: This research was funded by the Ministry of Science and Technology (MOST) in Taiwan (MOST 106-Conflicts of Interest: The authors declare no conflict of interest. Funding Information: This research was funded by the Ministry of Science and Technology (MOST) in Taiwan (MOST 106-2113-M-003-010-MY3). Publisher Copyright: {\textcopyright} 2020 by the authors. Licensee MDPI, Basel, Switzerland.",
year = "2020",
month = aug,
doi = "10.3390/catal10080911",
language = "English",
volume = "10",
journal = "Catalysts",
issn = "2073-4344",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "8",
}