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.