Influence of the hydroxylation of γ-Al2O3 surfaces on the stability and growth of Cu for Cu/γ-Al2O3 catalyst: A DFT study

Abstract The interaction of Cu n ( n = 1–4) cluster with the dehydrated γ -Al 2 O 3 (110), hydrated γ -Al 2 O 3 (110) and dehydrated γ -Al 2 O 3 (100) surfaces has been systematically investigated to illustrate the influence of the hydroxylation of γ -Al 2 O 3 surfaces on the stability and growth of Cu for Cu/ γ -Al 2 O 3 catalyst. Here, we present the main results obtained by the density functional theory together with slab model calculations. Our results show that the adsorption of Cu n ( n = 2–4) cluster on the γ -Al 2 O 3 (110) surface is more stable than that on the γ -Al 2 O 3 (100) surface, for the single Cu atom, the reverse becomes true. For the γ -Al 2 O 3 (110) surface, the adsorption of Cu n ( n = 2–4) cluster on the dehydrated surface is more stable than that on the hydrated surface due to the presence of the surface hydroxyls, however, the adsorption of the single Cu atom on the hydrated surface is more stable than that on the dehydrated surface due to the larger Cu–support interaction energy. On the other hand, compared to the γ -Al 2 O 3 (100) surface, the γ -Al 2 O 3 (110) surface is more favorable for the growth of Cu n clusters, in which the presence of surface hydroxyls reduces the growth ability of Cu n clusters.