| 초록 |
Since the Kyoto Protocol, CO2 emission from fossil fuels has been one of the most important global issues. Therefore, CO2 removal, capture, or conversion into useful chemicals became first priority for renewable energy research. Since CO2 is thermodynamically stable, its activation on transition metal surfaces has been a main issue in this field. Although many researchers have studied the activation mechanism of CO2 on transition metal surfaces, it is still controversial. Here, we carefully examined the CO2 adsorption on a wide range of transition metal surfaces (Ni(111), Fe(110), Cu(111), Co(0001), Ir(111), Ru(0001), Pt(111), Pd(111), Rh(111), Au(111), Ag(111)) via density functional theory calculations with dispersion correction (DFT-D2). We first focused on the adsorption types (physisorption or chemisorption), and then analyzed what factors determine its adsorption behavior. Our results will provide a helpful insight to the catalytic activation of CO2 in heterogeneous catalysis. |
