| 초록 |
We conduct a First principle calculation on MgO, in order to select proper promoter which enhances sorption capacity and thermal instability. First, we promoted 5 alkali (Li-, Na-, K-, Rb-, and Cs-) and 4 alkaline-earth metals (Be-, Ca-, Sr-, and Ba-) on MgO and calculated each promotion energy. Second, we calculated CO2 adsorption energies of pure MgO and metal-promoted MgO. The CO2 adsorption energy of the metal-promoted MgO sorbents is higher than that of pure MgO sorbent, except for the Na-promoter. The results indicate that metal promotion on MgO enhance the CO2 adsorption capacities. Li, Ca and Sr were identified as appropriate promoters, considering stability and regenerability of sorbents. The CO2 adsorption energies of metal-promoted MgO sorbents for Li, Ca, and Sr atoms are 1.13, 1.68, and 1.48 eV, respectively. |
