Abstract
The mechanism of the oxidation of acetylene on a silver surface was studied by the dipped adcluster model (DAM) combined with ab initio Hartree–Fock and MP2 calculations. The reactions of the hydrogen and carbon of acetylene with both molecularly and atomically adsorbed oxygens were investigated. Our results show that the reaction path for acetylene via epoxidation is energetically unfavorable. On the other hand, the reaction path via hydrogen abstraction is much easier and leads to surface acetylide and hydroxyl intermediates, and is likely the initial reaction path responsible for the complete oxidation reaction of acetylene on a silver surface. The reaction mechanisms derived adequately explain the available experimental results.
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