Theoretical investigation of capacitances in functionalised MXene supercapacitors M n+1C n O2, M = Ti, V, Nb, Mo

Abstract

MXene, the class of two-dimensional materials, has been found to be useful as potential electrode materials for electrochemical capacitors. Although experimental investigation on the electrochemical performances of a few MXenes have been carried out with exciting results, a complete understanding of their atomic scale behaviour is yet to be done. Using first-principles electronic structure methods, we perform a systematic investigation of the capacitances in pristine and functionalised MXenes where M = Ti, V, Nb and Mo. We provide results on each of the three sources of the capacitance and analyse them in detail for a complete understanding of their behaviour. The interpretation of the experimental results, wherever available, in the light of our computations, provides useful insights.