High-throughput DFT screening and experimental characterization of ternary oxides for high temperature carbon capture and storage

This work describes the experimental characterisation and CO2 sorption properties of several new ternary transition metal oxides predicted by high-throughput DFT screening. One material reported here, Li5SbO5, displays reversible CO2 sorption, and maintains ~72% of its theoretical capacity out to 25 cycles. The results in this work are used to discuss major influences on CO2 absorption capacity and rate, including the role of the crystal structure, the transition metal, the alkali or alkaline earth metal, and the competing roles of thermodynamics and kinetics. Notably, this work shows the extent and rate to which ternary metal oxides carbonate is driven primarily by the identity of the alkali or alkaline earth ion and the nature of the crystal structure, whereas the identity of the transition ion carries little influence in the systems studied here.