Abstract
Enhancing the resistance of SCR (Selective Catalytic Reduction) catalyst to K poisoning can be effectively achieved through modification. This study investigated the impact of transition metal modification on improving the ability of Ce/TiO2 (CT) catalysts to resist K poisoning by DFT (Density functional theory) calculations. Mo-, Nb-, and W-doping could effectively suppress the adsorption of K. Ov (oxygen vacancy) formation and hydrogenation reactions were both facilitated due to the modification of Cu, Co and Sb. The Cu-doping had a significant contribution to the adsorption of NH3 and NO, and showed the best resistance to K poisoning in the adsorption of reactive species. Additionally, Cu-doping decreased the energy barriers for NH3 dehydrogenation, NH2NO generation and decomposition, and NO2 formation on CT catalyst, and weakened the inhibition effect of K on the above elementary reactions. Consequently, this provided an effective improvement in the k-poisoning tolerance of the CT catalysts.
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