Alloying effect via comparative studies of ethanol dehydrogenation on Cu(1 1 1), Cu 3 Pd(1 1 1), and Cu 3 Pt(1 1 1)

Ethanol dehydrogenations on Cu(1 1 1), Cu 3 Pd(1 1 1), and Cu 3 Pt(1 1 1) were studied using density functional theory with a PBE functional. The α-C-H and β-C-H scissions are endothermic on all surfaces while the O-H scission is exothermic on Cu(1 1 1) and Cu 3 Pt(1 1 1) but endothermic on Cu 3 Pd(1 1 1). The ethanol dehydrogenation occurs on Cu(1 1 1) through both α-C-H and O-H scissions but on Cu 3 Pd(1 1 1) and Cu 3 Pt(1 1 1) through only α-C-H scission. Furthermore, alloying Pt or Pd with Cu shows an increase in reaction rate at 493 K by more than 3 orders of magnitude, thus illustrating the promise of alloying Pt or Pd in Cu catalysts for ethanol dehydrogenation.