A theoretical study on the catalysis of Cu-exchanged zeolite for the decomposition of nitric oxide

Abstract

The catalysis of Cu-exchanged zeolite for the direct decomposition of nitric oxide was investigated by hybrid density functional theory (B3LYP) using a molecular model of the active site. For reactions of two NO molecules over a Cu ion bound to the zeolite model (ZCu), the structures and energies of adsorption complexes and transition states were examined and compared with those of the corresponding reactions over an isolated Cu⁺ and Cu atom and also reactions of free NO. The ZCu shows an enhanced catalytic activity compared with the isolated Cu⁺. The ZCu and adsorbed molecules interact strongly in the transition state structures through π(d–p) bonding. Theory also suggests that the Cu atom has the potential to be a highly active catalyst for the NO decomposition reaction.