Control of ethylene epoxidation selectivity by surface oxametallacycles.
作者： Suljo Linic , Mark A. Barteau
DOI: 10.1021/JA029076G
关键词: Selectivity 、 Partial oxidation 、 Chemistry 、 Kinetic isotope effect 、 Computational chemistry 、 Gibbs free energy 、 Transition state 、 Catalysis 、 Ethylene oxide 、 Ethylene
摘要: Surface science experiments, DFT calculations, and kinetic isotope effect data are utilized to understand the elementary steps that govern selectivity of silver catalysts for partial oxidation ethylene produce oxide. It is proposed selective unselective pathways proceed via a common intermediate, surface oxametallacycle. The structures transition states leading from this intermediate products calculated. From calculated Gibbs free energies activation competing pathways, it possible predict oxide as well magnitude effect. mechanism qualitatively quantitatively in accord with experimental results.
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