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.

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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.

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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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