First-Principles Investigation of NO Adsorption on rutile TiO۲(۱۱۰) surface

We present a density functional theory investigation of the adsorption properties of NO on rutile TiO۲(۱۱۰) surface. For NO molecule, three adsorption configurations are studied here, including the adsorption configurations of types A, B, and C. The structural properties (such as bond lengths and bond angles) have been computed here in. The calculated N–O bond length of free NO molecule is ۱.۱۶ A °. For instance, complex A was made with OC-substituted TiO۲ surface and NO molecule with nearly downward oxygen. Configuration B contains OT-substituted surface with adsorbed NO molecule. The adsorption energy of this configuration is more negative than that of other configurations, which suggests that the adsorption of NO molecule on the OT substituted nanocomposite is more energy favorable than the adsorption on the OCsubstituted one. Therefore, the obtained results also present a theoretical basis for the potential application of TiO۲ nanocomposite as an extremely sensitive gas sensor for NO molecules.