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

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