多硫化物
磷烯
锂(药物)
催化作用
材料科学
硫黄
电解质
电池(电)
化学
纳米技术
电化学
阴极
物理化学
冶金
有机化学
生物
单层
内分泌学
电极
作者
He Lin,Dongdong Yang,Nan Lou,Aili Wang,Shun-Guan Zhu,Hongzhen Li
摘要
Although lithium-sulfur (Li-S) batteries are widely regarded as one of the most promising next-generation high energy density storage systems, their large-scale applications are seriously impeded by rapid capacity fading and poor Coulombic efficiency owing to the shuttling of lithium polysulfides (LiPSs) and irreversible discharge product Li2S. Here, by means of first principles calculations, we studied defective black phosphorene (BP) as a host material to realize high-performance Li-S batteries, including Stone Wales [SW(55-77)], single, and double vacancy [SV(5-9) and DV(5-9-5)] defects. Our results demonstrate that while BP has moderate adsorption energies towards LiPSs, the presence of defects could enhance the adsorption strength between LiPSs and BP because of increased charge transfer. Particularly, defective BP could strike a good balance between adsorption energy and integrity of LiPSs, which is beneficial to prevent the shuttling of LiPSs. Moreover, during the lithiation process, defective BP not only has narrow bandgaps but also decreases the dissociation energy of Li2S, facilitating the catalytic oxidation of Li2S back to sulfur. Therefore, it is highly desirable to fabricate defective BP to improve the reversible capacity and cycle stability of Li-S batteries.
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