Abstract
With the development of the energy industry, electrochemical energy storage technology is increasingly involved in developing innovations in the field. The materials of the electrode have a significant influence on the performance of energy storage devices. For this purpose, two-dimensional MXene with excellent electrical conductivity, mechanical strength, and a variety of possible surface-active terminations are attracting much attention. In the present work, S-decorated d-Mo2CTx (d-Mo2CTx--S) is designed. The first-principles calculations reveal that it may possess good energy storage characteristics. Due to the decoration with S, unique morphology and structure are obtained, conferring stability, optimized Li+ storage, improved charge transport, and lithium-ion adsorption capabilities. Compared with d-Mo2CTx, d-Mo2CTx--S exhibits higher discharge capacity (623 mAh g−1 at 1 A g−1) as lithium-ion electrode material and higher specific capacitance (561 F g−1 at 1 A g−1). As a supercapacitor, the material also shows excellent cyclic stability (20,000 charge-discharge cycles). This work may inspire the exploration of other MXene and new surface functionalization methods to improve the performance of MXene as electrode materials for new energy devices.
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