DFT study on the structure of Ni/α-Al2O3 catalysts

The stable adsorption sites of Ni atoms supported on the surface of α-Al2O3 (0 0 0 1) were investigated through the quantum chemistry computation based on density functional theory (DFT). It was found that there exist only three kinds of stable adsorption sites on this surface, and the oxygen three-fold vacant site is the preferential adsorption site for Ni atoms. The adsorption of Ni2 clusters on theα-alumina surface consists of two configurations, i.e. horizontal and vertical adsorption. During the calculation, it was found that the charge can transfer, when Ni clusters are adsorbed on the α-Al2O3 surface, and the Ni clusters can combine with α-Al2O3 surface through local polarization. In this work, the loading of metal clusters on oxide surface and the concerned interaction between the both were studied based on the fundamental theoretical analysis. The above information can provide some instructions for the design and synthesis of novel practical catalysts.