期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 35, 页码 20495-20502出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b06373
关键词
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资金
- Fundamental Research Founds for National University, China University of Geosciences Wuhan [CUG110501, CUG120115, CUGL150414, CUGL140413]
- Natural Science Foundation of Hubei [2013CFB413, 2011CDA070]
- National Natural Science Foundation of China [21203169]
Stabilizing lithium polysulfides in cathodes via interactions between polysulfides and affinitive functional groups could prevent polysulfide dissolution, leading to suppressed shuttle effect of lithium/sulfur (Li/S) batteries. Herein, four deoxynucleotides (DNs), including A (adenine-DN), T (thymine-DN), G (guanine-DN), and C (cytosine-DN), which own rich polysulfide affinitive groups, are selected to model the anchoring environments of polysulfides. Using the most soluble Li2S8 as probe, our first-principles simulations suggest that the interactions between polysulfides and substrates are highly correlated to the charges of affinitive sites, H-bonding environments and structural tension. The contributions from each type of interactions are quasi-quantitatively assessed. The electrostatic attractions between Li+ and the strong electron lone-pairs dominate the adsorption energetics, while the H-bonds formed between S-8(2-) and substrate give rise to excessive stabilization. In contrast, structural distortion or rearrangement of the substrates is detrimental to the anchoring strengths. The quasi-quantitative resolution on the different interaction modes provides a facile and rational scheme for screening more efficient polysufide affinitive additives to sustain the cathode cyclicity of Li/S batteries.
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