化学
催化作用
反键分子轨道
多硫化物
锂(药物)
Atom(片上系统)
部分
俘获
硫黄
吸附
阴极
原子轨道
电极
纳米技术
化学物理
物理化学
立体化学
电子
有机化学
嵌入式系统
内分泌学
物理
生物
医学
材料科学
电解质
量子力学
计算机科学
生态学
作者
Yan Zhang,Cong Kang,Wei Zhao,Yajie Song,Jiaming Zhu,Hua Huo,Yulin Ma,Chunyu Du,Pengjian Zuo,Shuaifeng Lou,Geping Yin
摘要
Single-atom catalysts have been paid more attention to improving sluggish reaction kinetics and anchoring polysulfide for lithium-sulfur (Li-S) batteries. It has been demonstrated that d-block single-atom elements in the fourth period can chemically interact with the local environment, leading to effective adsorption and catalytic activity toward lithium polysulfides. Enlightened by theoretical screening, for the first time, we design novel single-atom Nb catalysts toward improved sulfur immobilization and catalyzation. Calculations reveal that Nb-N4 active moiety possesses abundant unfilled antibonding orbitals, which promotes d-p hybridization and enhances anchoring capability toward lithium polysulfides via a "trapping-coupling-conversion" mechanism. The Nb-SAs@NC cell exhibits a high capacity retention of over 85% after 1000 cycles, a superior rate performance of 740 mA h g-1 at 7 C, and a competitive areal capacity of 5.2 mAh cm-2 (5.6 mg cm-2). Our work provides a new perspective to extend cathodes enabling high-energy-density Li-S batteries.
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