Novel pentagonal carbon-based materials as multifunctional electrodes in lithium-sulfur batteries, a theoretical study

材料科学 硫黄 电化学 密度泛函理论 碳纤维 溶解 化学工程 石墨烯 锂(药物) 氧化还原 电极 纳米技术 化学 物理化学 计算化学 复合材料 复合数 冶金 医学 内分泌学 工程类
作者
Jiezhen Xia,Tengrui Feng,Siying Zhang,Haiyan Zhu,Lei Chen,Qi Wu
出处
期刊:Applied Surface Science [Elsevier BV]
卷期号:652: 159365-159365 被引量:7
标识
DOI:10.1016/j.apsusc.2024.159365
摘要

The commercialization process of lithium-sulfur batteries (LISBs) is hindered by several problems, including low electroconductivity, the dissolution of lithium polysulfides (LiPSs) and sluggish charging-discharging kinetics. Recently, two-dimensional (2D) penta-furrow structures have emerged as a distinct family of 2D structures with low mass densities, which are predicted to accelerate redox kinetics and enable sulfur conversion. Here, several novel pentagonal carbon-based substrates, including penta-graphene (penta-G) and penta-B2C (C2N, C2P, C2Si, and N2C), were first investigated in LISBs based on density functional theory (DFT) calculations. It is found that the penta-G, penta-C2P and penta-C2Si have excellent anchoring ability and can greatly improve conductivity during the whole S8/LiPSs insertion, which can effectively suppress the shuttle effect. More importantly, penta-G, penta-C2P and penta-C2Si can reduce the free energy of sulfur reduction reactions to 0.63–0.68 eV and lower the energy barriers of electrochemical conversions to 0.82–1.57 eV (Li2S dissociation) and 0.05–0.14 eV (Li-ion diffusion), thereby enhancing catalytic conversion efficiency in the discharging/charging processes. In addition, penta-G showed a much smaller volume expansion (34 %) than the 80 % value for elemental sulfur and a considerable sulfur loading amount (53.78 wt%). Our findings demonstrate that metallic pentagonal carbon-based materials could be a potential LISBs cathode material with high performance.
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