Theoretical Screening of Solid Sorbents for CO{sub 2} Capture Applications

The work reported in this presentation was establishing a theoretical procedure to identify most potential candidates of CO{sub 2} solid sorbents from a large solid material databank; and to explore the optimal working conditions for the promised CO{sub 2} solid sorbents and provide guidelines to the experimentalists. Our methodology can predict thermodynamic properties of solid materials and their CO{sub 2} capture reactions. Single solid may not satisfy the industrial operating conditions as CO{sub 2} sorbent, however, by mixing two or more solids, the new formed solid may satisfy the industrial needs. By exploring series of lithium silicates with different Li{sub 2}O/SiO{sub 2} ratio, we found that with decreasing Li{sub 2}O/SiO{sub 2} ratio the corresponding silicate has a lower turnover temperature and vice versa. Compared to pure MgO, the Na{sub 2}CO{sub 3}, K{sub 2}CO{sub 3} and CaCO{sub 3} promoted MgO sorbent has a higher turnover T. These results provide guidelines to synthesize sorbent materials by mixing different solids with different ratio