Geometry changes in the reaction of ONNO species with CO on Cu 38

Download scientific diagram | Geometry changes in the reaction of ONNO species with CO on Cu 38 , affording N 2 and CO 2 molecules. Distances are in Angstrom. In parentheses are Gibbs energy changes (in kcal/mol) relative to the sum of Cu 38 and free gas molecule(s). from publication: Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism | 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. | Carbon Monoxide, Reaction Mechanisms and Carbon Dioxide | ResearchGate, the professional network for scientists.

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