| 초록 |
Carbon dioxide (CO2) emitted from fossil fuels is the major gas causing global warming and climate change. There are many different approaches to solve these problems via adsorption, absorption, or separation using membranes. In this study, we especially chose three alkali metal oxides, Li2O, Na2O, and K2O for CO2 adsorption. Using first-principles density functional theory (DFT) calculations, we firstly obtained the adsorption energies of CO2 on dopant-free Li2O, Na2O, and K2O (111) surface. Then, two different strategies to improve the CO2 adsorption were used. Firstly, we doped other alkali metals on these surfaces to understand the effect of dopants on CO2 adsorption. Secondly, we applied strains (-3 ~ +3%) to the doped system which has the highest adsorption energy of CO2. To understand the charge transfer between the adsorbent and these systems, Bader charge analysis was carried out. These studies will be helpful to develop an effective adsorbent for CO2 capture. |
