Mechanism of CeO2 modified CO2 adsorbent with SO2 resistance: Experimental and DFT study

The flue gas emitted from coal-fired boilers contains a trace amount of SO2 after desulfurization, resulting in poor performance of CO2 adsorbent. In this paper, CO2 adsorption performance of potassium adsorbent modified by CeO2 doping and the effect of SO2 on CO2 adsorption were investigated by simulated flue gas. Theoretical research on the reaction between SO2 and CO2 with dopant was conducted by Density Functional Theory (DFT) method. The results showed that the cumulative CO2 adsorption capacity of the 4% Ce doped adsorbent without SO2 and with SO2 were 10.2% and 53.6% higher than that of the undoped adsorbent. The oxygen vacancy could cause the f orbital of Ce to exert greater influence, making the surface properties more unstable. The activation energy of the adsorption reaction between SO2 and H2O on Ce doped adsorbent was 266.5 kJ/mol, and there were three transition states in this reaction, with O vacancy formation as the rate-controlling step.