Abstract: CO2 is one of the major combustion products which once released into the air can contribute to global climate change. Molecular modeling can play a role in identifying optimal sorbents. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials have been proposed and validated at National Energy Technology Laboratory (NETL). The advantage of this method is that it identifies the thermodynamic properties of the CO2 capture reaction as a function of temperature and pressure without any experimental input beyond crystallographic structural information of the solid phases involved. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. The selected CO2 sorbent candidates are further considered for experimental validations.
Author: Yuhua Duan
Keywords: CO2 Capture, Mixed Solid Sorbent, Ab Initio Thermodynamics, Turnover Temperature Shift