Adsorption of di-, tri- and polyatomic gases on the anatase TiO2 (0Â 0Â 1) and (1Â 0Â 1) surfaces and their adsorption abilities

The adsorption energies ΔEads of diatomic (O2, N2, H2, CO and NO), triatomic (H2O, H2S, N2O, CO2, NO2 and SO2) and polyatomic (NH3, C2H2, C2H4 and CH4) gases on the anatase TiO2 (0 0 1) and (1 0 1) 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 TiO2 are ΔEads(CO) = −8.69, ΔEads(H2O) = −9.77 and ΔEads(NH3) = −21.19 kcal/mol for (0 0 1) surface and ΔEads(O2) = −99.71, ΔEads(S2O) = −27.59 and ΔEads(NH3) = −30.78 kcal/mol for (1 0 1) surface, respectively. All the adsorptions of studied gases on the anatase TiO2 (0 0 1) and (1 0 1) surfaces compared with experiments and other methods are reported.