One of the key issues in lithium sulfur batteries is the fast capacity fade induced by the lithium polysulfide (LiPS) migration. Hence, a series of three-dimensional (3D) porous SiC materials with active sp² Si atoms have been designed for lithium polysulfide entrapping in Li–S batteries. The ZGM-SiC-1 and AGM-SiC-3 have been confirmed to be thermodynamically and dynamically stable from the formation energy and phonon dispersion spectrum, meanwhile showing good mechanical properties. The moderate band gaps suggest fast electron transport during the charge–discharge cycles of the Li–S batteries, especially in ZGM-SiC-1. The 3D porous ZGM-SiC-1 and AGM-SiC-3 display strong affinity to S₈ and LiPS with the direct Si–S and Li–C interactions, which are comparable to the case of the N doped carbon host. As compared to the 3D pristine graphene monoliths and two dimensional SiC nanosheet, the entrapping of LiPS in the 3D porous SiC host is much stronger (ca. 2.5 eV to 3.5 eV), which is effective in inhibiting the shutter effect in Li–S batteries. Most interestingly, the extraordinarily strong adsorption of the S₈ molecule indicates high sulfur loading in the 3D porous SiC host.

中文翻译：

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三维多孔SiC，用于多硫化锂的捕集

锂硫电池的关键问题之一是由多硫化锂（LiPS）迁移引起的快速容量衰减。因此，已经设计了一系列具有活性sp ² Si原子的三维（3D）多孔SiC材料，用于锂硫电池中的多硫化锂截留。ZGM-SiC-1和AGM-SiC-3从形成能和声子色散谱中已被证实是热力学和动态稳定的，同时显示出良好的机械性能。适度的带隙表明，在Li–S电池的充放电循环中，尤其是在ZGM-SiC-1中，电子传输较快。3D多孔ZGM-SiC-1和AGM-SiC-3对S ₈具有很强的亲和力LiPS具有直接的Si–S和Li–C相互作用，这与N掺杂碳主体的情况相当。与3D原始石墨烯整料和二维SiC纳米片相​​比，LiPS在3D多孔SiC基质中的包裹性要强得多（约2.5 eV至3.5 eV），可有效抑制Li-S电池的快门效应。最有趣的是，S ₈分子的超强吸附表明3D多孔SiC基质中的硫含量较高。