CO2 capture properties of M–C–O–H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study

Abstract We have computed the phase diagrams for multi-component M –C–O–H ( M =Li, Na, K) systems using first-principles density functional theory complemented with lattice phonon calculations. We have identified all CO 2 capture reactions that lie on the Gibbs free energy convex hull as a function of temperature and the partial pressures of CO 2 and H 2 O. Our predicted phase diagrams for CO 2 capture reactions are in qualitative and in some instances quantitative agreement with experimental data. The Na 2 CO 3 /NaHCO 3 and K 2 CO 3 /KHCO 3 systems were found to be the most promising candidates of all those we investigated for both pre- and post-combustion CO 2 capture. Overall, we show that our calculation approach can be used to screen promising materials for CO 2 capture under different conditions of temperature and pressure.