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Atomic tuning of TixCr1-xN catalysts to enhance the polysulfide trapping and conversion in lithium-sulfur batteries
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AI
J
W
J
朱
G
Q
何
Z
J
DOI：10.26599/NR.2025.94908247.png)
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Abstract
En 中文
Lithium-sulfur (Li-S) batteries face critical challenges, including sluggish polysulfide redox kinetics and the shuttle effect. This study presents a novel self-supporting carbon nanofibers (CNFs) decorated with TixCr1-xN (TCN) solid-solution nanoparticles (CNFs@TCN) as Li2S6 host for Li-S batteries. By leveraging electrospinning and high-temperature nitridation reaction, we engineered a flexible electrode with tunable Ti/Cr ratios. Density functional theory (DFT) calculations and experimental analysis reveal that the TCN solid-solution phase optimizes electronic structure via Cr substitution, enhancing polysulfide adsorption and catalytic conversion kinetics. The CNFs@TCN-1/2 cathode (Ti:Cr = 1:2) exhibits exceptional performance of high initial capacity (1359 mAh & centerdot;g-1), ultralow capacity decay (0.012% per cycle at 2 C), and remarkable rate capability (803 mAh & centerdot;g-1 at 3 C). Under high sulfur loading (6.12 mg & centerdot;cm-2) and lean electrolyte (electrolyte/sulfur (E/S) ratio = 9.3 mu L & centerdot;mg-1), it delivers an areal capacity of 4.87 mAh & centerdot;cm-2. This work demonstrates atomic-level d-band engineering of bimetallic nitrides as a powerful strategy to suppress shuttle effects and boost sulfur redox kinetics in practical Li-S batteries.
Keywords:
bimetallic nitrides
lithium-sulfur batteries
polysulfides catalytic conversion
electronic structure regulation
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