Search

The specific capacity of lithium-ion batteries (LIBs) is one of the key challenge, which determines the performance in practical devices. Here, we explored that multi-active centers of electrode materials will significantly boost the Li storage capacity. Based on the comprehensive first-principles calculations of NiPS 3 monolayer, our results show that Li atom can be strongly adsorbed on Ni and S atoms, which provides the possibility of multi-adsorption of Li atoms. Significantly, the lowest energy barrier of Li diffusing on NiPS 3 monolayer is only 0.279 eV, benefiting the ultrafast charging/discharging process. Moreover, the estimated open circuit voltage is about 0.55 eV, implying NiPS 3 monolayer as a suitable anode material for LIBs. Importantly, the calculated theoretical specific capacity of NiPS 3 monolayer is about 608 (mA h)/g, which is almost the highest value among two-dimensional transition-metal compounds. Thus, our results clearly show that creating multi-active sites in transition-metal compounds has great promise for developing anode materials of high-performance LIBs. Unlabelled Image • We firstly demonstrated that the specific capacity of Li ion batteries can be boosted with multi-active centers. • The calculated diffusion barrier for Li is around 0.279 eV, and the average intercalation potential is about 0.55 V. • NiPS3 monolayer exhibits a very high Li storage capacity, namely, 608 (mA h)/g. [ABSTRACT FROM AUTHOR]