Oxidation of Ethylene on Oxygen Reconstructed Silver Surfaces
作者： Travis E. Jones , Regina Wyrwich , Sebastian Böcklein , Tulio C. R. Rocha , Emilia A. Carbonio
关键词: Epoxide 、 Oxygen 、 Density functional theory 、 Chemistry 、 Acetaldehyde 、 Activation energy 、 Reactivity (chemistry) 、 Ethylene 、 Photochemistry 、 Ethylene oxide
摘要: We report on theoretical and experimental studies of the reactivity ethylene with oxygen in two well-known induced surface reconstructions silver, p(2 × 1) reconstruction Ag(110) p(4 4) Ag(111) surface. Density functional theory calculations demonstrate that can react both surfaces to form an oxametallacycle decompose into either oxide or a CO2 precursor, acetaldehyde. The activation energy associated acetaldehyde formation is predicted be 0.4 eV lower than epoxide surfaces, though we find barriers for all elementary steps due its unique structural dynamics. Our predict these dynamics make active at room temperature. Experiments performed by exposing temperature support this finding CO2, only c...
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