d-p Hybridization-Induced “Trapping–Coupling–Conversion” Enables High-Efficiency Nb Single-Atom Catalysis for Li–S Batteries

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…

• CA
  China Association for Science and Technology

  Award: YESS20200148
• NN
  National Natural Science Foundation of China

  Awards: 21905071, 22279026
• NS
  Natural Science Foundation of Heilongjiang Province

  Award: YQ2021B003
• CU
  Central University Basic Research Fund of China

  Award: HIT.OCEF. 2022017