Mechanistic insights into the oxidation of copper(<scp>i</scp>) species during NH<sub>3</sub>-SCR over Cu-CHA zeolites: a DFT study
Chong Liu, Hiroe Kubota, Takashi Toyao, Zen Maeno, Ken‐ichi Shimizu
Abstract
DFT calculations suggest that Cu(<sc>i</sc>) oxidation with O<sub>2</sub> as the sole oxidant plays a major role in the oxidation half cycle of standard NH<sub>3</sub>-SCR over Cu-CHA zeolites.
Topics & Concepts
CopperCatalysisChemistryCatalytic cycleDensity functional theoryInorganic chemistryComputational chemistryOrganic chemistryCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactions