Effects of Chemical and magnetic disorder on the electrochemical properties of V$_{2-x}$Mn$_{x}$CO$_{2}$} MXene electrodes

TL;DR

This study explores how chemical and magnetic disorder affect the electrochemical properties of V$_{2-x}$Mn$_{x}$CO$_{2}$ MXene electrodes, revealing that disorder influences capacitance and redox behavior, which is crucial for designing better supercapacitors.

Contribution

It provides the first systematic analysis of chemical and magnetic disorder effects on MXene electrochemical properties using first-principles calculations.

Findings

Capacitance varies with chemical and magnetic disorder levels.

Magnetic surface structure significantly impacts redox charge transfer.

Manipulating composition and magnetic order enhances capacitance.

Abstract

Investigation of structure-property relations in chemically and magnetically disordered materials can give rise to interesting physical phenomena. The potential of two-dimensional MXenes as electrodes in supercapacitor applications have been studied extensively. However, the role of chemical and magnetic disorder on their electrochemical parameters like the capacitance have not been explored yet. In this work, we have systematically addressed this for V$_{2-x}$Mn$_{x}$CO$_{2}$ MXene solid solutions with an analysis based upon results from first-principles electronic structure calculations. We find that the variations in the total capacitance over a voltage window depends upon the degree of chemical and magnetic disorder. In course of our investigation, we also found out that the magnetic structure on the surface can substantially influence the redox charge transfer, an yet unexplored phenomenon. A significantly large charge transfer and thus a large capacitance can be obtained by manipulating the chemical composition and the magnetic order of the surfaces.These findings can be useful in designing operational supercapacitor electrodes with magnetic constituents.