Molecular Understanding of Charge Storage in MoS ₂ Supercapacitors with Ionic Liquids

Owing to high electrical conductivity and ability reversibly host a variety of inserted ions, 2D metallic molybdenum disulfide (1T-MoS2) has demonstrated promising energy storage performance when used as supercapacitor electrode. However, its charge mechanism is still not fully understood, in particular, how the interlayer spacing 1T-MoS2 would affect capacitive performance. In this work, molecular dynamics simulations with ranging from 0.615 1.615 nm have been performed investigate resulting capacity ionic liquids. Simulations reveal camel-like capacitance-potential relation, MoS2 an 1.115 highest volumetric gravimetric capacitance 118 F cm−3 42 g−1, respectively. Although ions diffuse much faster than spacings 1.365 nm, larger faster-charging process. Our analyses that ion number density charging speed, well motion paths, significant impacts on response. This work helps understand affects structures MoS2, which important for revealing designing supercapacitor.