Paper SS1-TuM10
Tunneling Contributions in β-Hydride Elimination of Ethyl Groups on Cu(111) and Cu(100) surfaces

Tuesday, October 16, 2007, 11:00 am, Room 608

Ethyl groups decompose into ethylene through the β-hydride elimination on Cu(111) and Cu(100) single crystal surfaces. Density Functional Theory calculations for β-hydride elimination of ethyl groups on Cu(111) and Cu(100) have been conducted by Sholl et al. These calculations suggested that hydrogen tunneling influences the kinetics of β-hydride elimination of ethyl groups on Cu(111) but not on Cu(100). Based on the calculations the Deuterium isotope effect in β-hydride elimination of ethyl groups should be greater on Cu(111) than on Cu(100). To verify this temperature programmed desorption (TPD) spectra of ethyl iodide and ethyl-2,2,2-d₃ iodide on both Cu(111) and Cu(100) were obtained. The pre-exponential and activation barrier to β-hydride elimination reactions were determined and compared on both Cu(111) and Cu(100) surfaces.