【摘 要】
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The decomposition of methoxy on Cu(111),Ag(111),Au(111),Ni(111),Pt(111),Pd(111),and Rh(111)has been studied in detail by the density functional theory calculati
【机 构】
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College of Chemistry and Chemical Engineering,Department of Chemistry,Key Laboratory of Coal Science
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The decomposition of methoxy on Cu(111),Ag(111),Au(111),Ni(111),Pt(111),Pd(111),and Rh(111)has been studied in detail by the density functional theory calculations.The calculated activation barriers were successfully correlated with the coupling matrix element V2ad and the d-band center(εd)for the group IB metals and group Ⅷ metals,respectively.By comparison of the activation energy barriers of the methoxy decomposition on different metals,it was found that Pt is the best catalyst for methoxy decomposition.The possible reason why the metallic Pt is the best catalyst has been analyzed from both the energetic data and the electronic structure information,that is,methoxy decomposition on Pt(111)has the largest exothermic behavior due to the closest p-band center of the CH3O among all metals after the adsorption.
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