Exfoliation of TiC and TiC Mxenes from Bulk Phases of Titanium Carbide: A Theoretical Prediction
arXiv:1904.13159 · doi:10.1016/j.ssc.2019.113657
Abstract
MXenes, a new class of two dimensional materials with several novel properties, are usually prepared from their MAX phases by etching out the A element using strong chemical reagents. This results in passivation of the surfaces of MXene with different functional groups like O, -OH, -F, etc., which in many cases tend to degrade their properties. In this work, using first principle density functional theory based calculations, we propose a novel method to synthesize pristine TiC and TiC MXenes from the bulk titanium carbides with corresponding stoichiometry. Based on the values of cleavage energy obtained from our calculations, we envisage that pristine TiC and TiC MXenes can be prepared, using mechanical or sonification-assisted liquid-phase exfoliation techniques, from their bulk phases.