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 $\textrm{M}_{n+1}\textrm{C}_{n}\textrm{O}_{2}$ 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.
- Publication:
-
Journal of Physics D Applied Physics
- Pub Date:
- February 2022
- DOI:
- 10.1088/1361-6463/ac3610
- arXiv:
- arXiv:2109.08468
- Bibcode:
- 2022JPhD...55h5502D
- Keywords:
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- MXene;
- supercapacitor;
- pseudocapacitance;
- quantum capacitance;
- electronic structure;
- Condensed Matter - Materials Science;
- Condensed Matter - Mesoscale and Nanoscale Physics
- E-Print:
- doi:10.1088/1361-6463/ac3610