Acetylene coupling on Cu(111): Formation of butadiene, benzene, and cyclooctatetraene

Article Abstract:

Temperature-programmed reaction (TPR) results for acetylene coupling on the Cu(111) surface along with data obtained at atmospheric pressure using Cu/Al2O3 dispersed catalysts are reported. Comparison of the structure, bonding, and reactivity of acetylene on Cu(111) and Pd(111) indicates that the effectiveness of copper in promoting C-H cleavage is associated with greater rehybridization of the C-C bond with concomitant weakening of the C-H bond.

Primary copper, Secondary nonferrous metals, Copper, Copper (Metal)

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First-principles analysis of the effects of alloying Pd with Ag for the catalytic hydrogenation of acetylene-ethylene mixtures

Article Abstract:

The effect of alloying Pd with Ag on the hydrogenation of acetylene is examined by using first-principle density functional theoretical calculations. Alloying therefore helps to suppress the unfavorable decomposition reaction rates and to enhance the favorable hydrogenation reaction rates.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Silver

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A first principles analysis of acetylene hydrogenation over Pd(111)

Article Abstract:

Nonlocal gradient corrected periodic density functional theory calculations are done to examine the hydrogenation of acetylene over Palladium. The overall kinetics and features of the mechanism used are discussed.

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