A B3LYP study for the adsorption and catalytic ability of BF3 on NiO(0 0 1) surface

The adsorptions of BF3 on perfect and O-vacancy NiO(0 0 1) surface have been studied by using DFT/B3LYP method. The results show that, on the perfect surface, BF3 prefers to be adsorbed on O-site; while on O-vacancy surface, the Ni-site is the favorable adsorbed site. The electronic structures of two surfaces have been examined to interpret the difference of favorable adsorption site for two surfaces. The catalytic activity of BF3 on NiO(0 0 1) surface has been evaluated by using the dissociation of F2 as a criterion and the results indicate that F2 can be dissociated easily, the reaction barrier is about 11.0 kJ/mol. Since BF3 can still be considered as a good Lewis acid catalyst on NiO(0 0 1) surface, it is expected that BF3/NiO(0 0 1) system may be a multiple functional catalyst.