Adsorption of di-, tri- and polyatomic gases on the anatase TiO_2 (001) and (101) surfaces and their adsorption abilities

摘要

The adsorption energies ΔEads of diatomic (O_2, N_2, H_2, CO and NO), triatomic (H_2O, H_2S, N_2O, CO_2, NO_2 and SO_2) and polyatomic (NH_3, C_2H_2, C_2H_4 and CH_4) gases on the anatase TiO_2 (001) and (101) surfaces were obtained by density functional method. The strongest adsorption energies, computed using the B3LYP/6-31G(d) with BSSE correction, of diatomic, triatomic and polyatomic gases on the anatase TiO_2 are ΔE_(ads)(CO)=-8.69, ΔE_(ads)(H_2O)=-9.77 and ΔE_(ads)(NH_3)=-21.19kcal/mol for (001) surface and ΔE_(ads)(O_2)=-99.71, ΔE_(ads)(S_2O)=-27.59 and ΔE_(ads)(NH_3)=-30.78kcal/mol for (101) surface, respectively. All the adsorptions of studied gases on the anatase TiO_2 (001) and (101) surfaces compared with experiments and other methods are reported.