| 초록 |
Global warming has been the one of the most serious environmental problems over the past few decades. Many researchers have made effort to remove CO2 which is one of the key factors for global heating. Alkaline earth metal oxides have been considered as one of good CO2 capture materials. For example, MgO is one of the good candidates for CO2 capture, because of its low operating temperature and regeneration energy [1]. However, CO2 capacity of MgO is lower than the capacity of CaO [2]. It was reported that the addition of MgO to CaO enhances the structural stability of adsorbents and adsorption capacity of CO2 [3]. In this study, the CO2 adsorption on (100) surface of MgO-CaO was investigated by density functional theory (DFT) calculations. Furthermore, dopants (M1 = Sr and Ba) and promoters (M2 = Li, Na, K, and Rb) were introduced to the surface to improve the adsorption. Our work will provide the way for designing high-performance metal oxide-based CO2 adsorbent materials. [1] B. Feng, et al., Energy Fuels, 21, 426, 2007. [2] R. Philipp, et al., J. Phys. Chem., 96, 9035, 1992. [3] F. D. M. Daud, et al., New J. Chem., 40, 231, 2016. |
