Abstract
The two dimensional (2D) layered materials, such as molybdenum disulfide (MoS2) triggers tremendous enthusiasm because of its diverse functionalities in catalysis, supercapacitors, and batteries. Here, we investigated the electronic structure and electrochemical characteristics of monolayer MoS2 for K anodic applications by means of first-principle calculations. The loading of K atoms on MoS2 with low content, yields a metallic conductivity behavior. A low average open circuit voltage of 0.245 V reaches in the monolayer MoS2 as well as the high K storage capacity (334.86 mAhg(-1)). This essentially conducts to the potential pertinence of MoS2 anodic material which is useful for K-ion batteries (KIBs). The low energy barrier of 63 meV on the surface of MoS2 sheet induces a fast charging and discharging cycles. Our results reveal that 2D MoS2 monolayer is beneficial and compelling host material for KIBs application. Hence, the current investigation on the monolayer MoS2-applicable as anodic material is fruitful for the future experimental works on potassium storage mechanism in potassium ion batteries. (C) 2021 Elsevier B.V. All rights reserved.