Correlating hydrogenation activity with binding energies of hydrogen and cycl…

Abstract. This study used a combination of density functional theory (DFT) and temperature-programmed desorption (TPD) to determine trends in the hydrogenation activity of cyclohexene on several bimetallic surfaces prepared by modifying Pt(111) with 3d transition metals (Fe, Co, Ni, and Cu). The hydrogen binding energy (HBE) on the subsurface Pt-3d-Pt(111) “sandwich” structures was sign…