Structure, Stability, Electronic Properties, and Quantum Capacitance of Pristine and Defective Mo2CT2 (T = Cl, F, O, OH) MXene

REU: Materials REU | AUTHORS: Sol Farber – Freed-Hardeman University, Kyle Sprecker – University of Wisconsin-Madison

MENTORS: Siby Thomas,  Mohsen Asle Zaeem – Colorado School of Mines

ABSTRACT

Since their discovery in 2011, MXenes, a family of two-dimensional inorganic compounds, have gained increased interest due to their excellent capacitance and conductivity. Because of this, MXenes have great potential for use in energy storage devices. Of the more than 30 experimentally synthesized MXenes to date, our research focused on the Mo2C MXene due to preliminary research indicating its potential for use in supercapacitors. First-principles density-functional theory calculations were performed for pristine and defective Mo2C with surface terminations to investigate the material’s properties. Out of the materials examined, the Mo2CCl2 MXene is the best candidate for use in supercapacitors due to its large quantum capacitance, conductive nature, and elastic stability.