CO2 abatement using two-dimensional MXene carbides

Abstract

Two-dimensional transition metal carbides with a formula of M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) have been recently synthesized and isolated, and are here presented as very promising candidates for carbon dioxide (CO2) capture, storage, and activation. By means of density functional theory investigations including dispersion we show the strong CO2 uptake and activation on M2C compounds, where the estimates of adsorption and desorption rates indicate their CO2 adsorption capacity even at low CO2 partial pressures and high temperatures. The M2C compounds feature noteworthy CO2 loading capacities ranging from 2.34 to 8.25 mol CO2 kg(-1), making them practical materials for CO2 abatement.