N掺杂石墨烯负载Ni作为锂硫电池潜在的高效催化剂：第一性原理研究
N-Cient Catalyst for Lithium-Sulfur Batteridoped Graphene Supported Ni as a Potential Catalyst: A First-Principles Study
摘要: 锂硫(Li-S)电池具有高理论能量密度，但受到硫的不导电、硫化物的穿梭效应、硫的利用率低和Li2S氧化动力学缓慢等限制。在此，通过第一性原理计算，系统地研究了N掺杂石墨烯负载Ni非贵金属催化剂(SAC)作为Li-S电池阴极的潜在宿主材料。通过计算之间的结构稳定性、锚定硫能力、电化学反应性和Li2S氧化分解动力学的比较，Ni@NC被确定为潜在的候选材料。Ni@NC的Li2S分解能垒为0.36 eV以及对硫化物较高的锚定性能，同时，这项工作还确定了Ni@NC的放热反应以及较低的限速能垒，理论计算表明Ni@NC有潜力通过加速反应动力学和抑制穿梭效应来提高锂硫电池的电化学性能。这项研究提出了石墨烯的通用表面调控策略，以提高其作为锂硫电池宿主材料的锚定性能。
Abstract: Lithium-sulfur (Li-S) batteries have a high theoretical energy density, but they are limited by the poor conductivity of sulfur, the shuttle effect of sulfides, low sulfur utilization, and the slow oxidation kinetics of Li2S. Here, through first-principles calculations, we systematically studied nitrogen-doped graphene loaded with Ni non-precious metal catalysts (SACs) as a potential host material for Li-S battery cathodes. By comparing structural stability, sulfur anchoring capability, electrochemical reactivity, and Li2S oxidation decomposition kinetics, Ni@NC was identified as a potential candidate material. Ni@NC exhibits a Li2S decomposition barrier of 0.36 eV and strong anchoring performance for sulfides. At the same time, this work identifies the exothermic reactions and low rate-limiting barriers of Ni@NC. Theoretical calculations indicate that Ni@NC has the potential to enhance the electrochemical performance of lithium-sulfur batteries by accelerating reaction kinetics and suppressing the shuttle effect. This study proposes a general surface regulation strategy for graphene to improve its anchoring performance as a host material for lithium-sulfur batteries.
文章引用：杨小龙, 杨书红, 付博娜, 张勇. N掺杂石墨烯负载Ni作为锂硫电池潜在的高效催化剂：第一性原理研究[J]. 电力与能源进展, 2026, 14(1): 1-10. https://doi.org/10.12677/aepe.2026.141001

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