National Energy Technology Laboratory,
Keywords: solid sorbent, CO2 capture, theoretical modeling
Summary:In this presentation, we will update our progress on Computational designing and screening of solid materials for CO2 capture. By combining thermodynamic database searching with ab initio thermodynamics calculations, we present a simulation scheme to increase and decrease the turnover temperature (Tt) of solid capturing CO2 reaction by mixing other solids. Our results also show that some solid sorbents can serve as bi-functional materials: CO2 sorbent and CO oxidation catalyst. Such dual functionality could be used for removing both CO and CO2 after water-gas-shift to obtain H2 with high purity.