High Rate and Long-Cycle Life of Lithium–Sulfur Battery Enabled by High d-Band Center of High-Entropy Alloys

Efficient catalysis of intermediate lithium polysulfide (LiPS) conversion in lithium–sulfur batteries is crucial for enhancing sulfur reduction reaction (SRR) kinetics and suppressing the shuttle effect of LiPSs. High-entropy alloys (HEAs), with their compositional flexibility, structural diversity, and multielement synergy, are promising high-efficiency catalyst candidates. Herein, a work function-dominated d-band center rule is proposed to modulate the chemical absorption ability of LiPSs and the catalytic performance of HEA catalysts. The d-band center of the as-screened PtCuFeCoNi HEAs (PCFCN–HEAs) is modulated via distinct work functions of its five metallic elements. In addition, detailed density…

• NN
  National Natural Science Foundation of China

  Award: 52072099
• NS
  Natural Science Foundation of Heilongjiang Province

  Awards: TD2021E005, LH2022E093
• HN
  Harbin Normal University

  Award: HSDBSCX2022-112