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Using periodic density functional theory calculations, the double bond isomerization of 1-butene to 2-butene over MgO surfaces with and without structure defects is investigated. The basicity of these surfaces was characterized by the adsorption of H 2 O and CO 2 . The isomerization process involves two steps: (i) the abstract of H atom from 1-butene to form chemisorbed 2-butenide...
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