Nickel-based compounds have been regarded as potential sulfur carriers in Li-sulfur (Li-S) battery. However, the relationship between the anions in those compounds, which are crucial to the intrinsic properties, and their electrochemical performances remains unclear. Herein, nickel compounds with the same morphologies, i.e., Ni₅P₄, NiO, and NiS, grown on carbon cloths (noted as Ni_xA_y@CC (A = O, S, P)) have been rationally designed to act as sulfur hosts in Li-S batteries to investigate the compositional effects on their catalytic activities and chemical absorption abilities. Density functional theory (DFT) results demonstrate that such variations in electrochemical performance are attributed to the interaction between polysulfides (PSs) and nickel compounds, leading to different adsorption energies and interfacial states. Among them, Ni₅P₄@CC exhibits the best electrochemical performance, delivering capacities of 1349.5, 1020.4, 803.7, 656.7 mAh g⁻¹ at rates of 0.1, 0.5, 2, and 3C, respectively. Moreover, super stable cycling performance has been achieved at 1C and 3C by Ni₅P₄@CC-based electrode, showing an ultralow decay ratio of 0.0357% and 0.0173% per cycle for over 1000 and 2000 cycles, respectively. In contrast, NiS@CC and NiO@CC show 0.0796% and 0.0787% per cycle at the cycling test.

镍基化合物已被视为锂硫（Li-S）电池中潜在的硫载体。但是，这些化合物中对内部特性至关重要的阴离子之间的关系及其电化学性能仍然不清楚。在此，在碳布上生长的镍₅ P ₄，NiO和NiS具有相同形态的镍化合物（记为Ni _x A _y）已合理设计@CC（A = O，S，P）作为Li-S电池中的硫主体，以研究对其催化活性和化学吸收能力的组成影响。密度泛函理论（DFT）结果表明，电化学性能的这种变化归因于多硫化物（PSs）与镍化合物之间的相互作用，从而导致不同的吸附能和界面态。其中，Ni ₅ P ₄ @CC表现出最佳的电化学性能，以0.1、0.5、2和3C的速率分别提供1349.5、1020.4、803.7、656.7 mAh g ^-1的容量。而且，通过Ni ₅ P ₄在1C和3C下获得了超稳定的循环性能@CC基电极，在超过1000和2000个循环中，每个循环的超低衰减率分别为0.0357％和0.0173％。相反，在循环测试中，NiS @ CC和NiO @ CC每个循环显示0.0796％和0.0787％。