Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism.

ABSTRACT: Density functional theory calculations here elucidated that Cu₃₈-catalyzed NO reduction by CO occurred not through NO dissociative adsorption but through NO dimerization. NO is adsorbed to two Cu atoms in a bridging manner. NO adsorption energy is much larger than that of CO. N-O bond cleavage of the adsorbed NO molecule needs a very large activation energy (ΔG°^‡). On the other hand, dimerization of two NO molecules occurs on the Cu₃₈ surface with small ΔG°^‡ and very negative Gibbs reaction energy (ΔG°) to form ONNO species adsorbed to Cu₃₈. Then, a CO molecule is adsorbed at the neighboring position to the ONNO species and reacts with the ONNO to induce N-O bond cleavage with small ΔG°^‡ and very

SUBMITTER: Takagi N 

PROVIDER: S-EPMC6648525 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature