Mechanistic exploration of Co doping in optimizing the electrochemical performance of 2H-MoS2/N-doped carbon anode for potassium-ion battery

The 2H-MoS2/nitrogen-doped carbon (2H-MoS2/NC) composite is a promising anode material for potassium-ion batteries (PIBs). Various transition metal doping has been adopted to optimize the poor intrinsic electronic conductivity and lack of active sites in the intralayer of 2H-MoS2. However, its optimization mechanisms have not been well probed. In this paper, using Cobalt (Co) as an example, we aim to investigate the influence of transition metal doping on the electronic and mechanical properties and electrochemical performance of 2HMoS2/NC via first-principles calculation. Co doping is found to be effective in improving the electronic conductivity and the areas of active sites on different positions (C surface, interface, and MoS2 surface) of 2H-MoS2/ NC. The increased active sites can optimize K adsorption and diffusion capability/processes, where general smaller K adsorption energies and diffusion energy barriers are found after Co doping. This helps improve the rate performance. Especially, the pyridinic N (pyN), pyrrolic N (prN), and graphitic N (grN) are first unveiled to respectively work best in K kinetic adsorption, diffusion, and interfacial stability. These findings are instructive to experimental design of high rate 2H-MoS2/NC electrode materials. The roles of different N types provide new ideas for optimal design of other functional composite materials.

Automated summary

In this study, the influence of transition metal doping on the electronic and mechanical properties and electrochemical performance of 2HMoS2/NC was investigated using Cobalt (Co) as an example. Co doping was found to effectively improve the electronic conductivity and active site areas of 2H-MoS2/NC at different positions, optimizing the adsorption and diffusion capability of potassium ions. Furthermore, the study revealed the optimal roles of different types of nitrogen atoms in kinetic adsorption, diffusion, and interfacial stability of potassium ions. These findings provide guidance for the experimental design of high rate 2H-MoS2/NC electrode materials and the optimal design of other functional composite materials.