Improved charge storage capacity of supercapacitor electrodes by engineering surfaces: the case of Janus MXenes

TL;DR

This study explores how surface engineering of Janus MXenes enhances their charge storage capacity for supercapacitors by analyzing their electrochemical properties through DFT calculations.

Contribution

First investigation of electrochemical properties of Janus MXenes, demonstrating surface engineering improves supercapacitor electrode performance.

Findings

Janus MXenes show increased surface redox activity.

Charge storage capacity is significantly improved.

Electronic structure changes underlie enhanced functionality.

Abstract

Surface Engineering in two-dimensional(2D) materials has turned out to be an useful technique to improve their functional properties. By designing Janus compounds MM$^{\prime}$C in MXene family of compounds M$_{2}$C where the two surfaces are constituted by two different transition metal M and M$^{\prime}$, we have explored their potentials as electrodes in a supercapacitor with acidic electrolyte. Using Density functional Theory (DFT) \cite{dft} in conjunction with classical solvation model we have made an in depth analysis of the electrochemical parameters of three Janus MXenes, passivated by oxygen - NbVC, MnVC and CrMnC. Comparisons with the corresponding end point MXenes Nb$_{2}$C, V$_{2}$C, Mn$_{2}$C and Cr$_{2}$C are also made. We find that the surface redox activity enhances due to formation of Janus, improving the charge storage capacities of MXene electrodes significantly. Our analysis reveals that the improved functionality has its root in the variations in the charge state of one of the constituents in the Janus compound which, in turn, has its origin in the electronic structure changes due to the surface manipulation. Our work, which is the first on the electrochemical properties of Janus MXenes for supercapacitor applications, suggests the surface engineering by forming appropriate Janus compounds as a possible route to extract high power density in a MXene electrode-acidic electrolyte based energy storage devices.