Selective catalytic reduction of NO with NH<sub>3</sub> over Cu-exchanged CHA, GME, and AFX zeolites: a density functional theory study
Pei Zhao, Bundet Boekfa, Ken‐ichi Shimizu, Masaru Ogura, Masahiro Ehara
Abstract
Density functional theory calculations have been applied to study the selectivity caused by the cage size during the selective catalytic reduction of NO by NH<sub>3</sub> over the Cu-exchanged zeolites with <italic>cha</italic>, <italic>gme</italic>, and <italic>aft</italic> cages.
Topics & Concepts
CatalysisDensity functional theorySelectivityChemistryReduction (mathematics)Computational chemistryOrganic chemistryMathematicsGeometryCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionAdvanced Chemical Physics Studies