Interaction of NO with the TiO2(110) surface: A quantum chemical study

The adsorption of NO on the rutile (TiO2(110)) surface has been investigated by restricted open shell Hartree–Fock (ROHF) and Møller–Plesset second order perturbation (ROMP2) theory. To mimic the TiO2 (110) surface, a Ti9O18Mg714+-cluster embedded in a field of point charges has been employed. The preferred orientation of NO on TiO2 (110) has been discussed in terms of 2D potential energy surfaces (PES) and a molecular orbital perspective. Adsorption energies of NO molecules in different electronic states were calculated by varying the distance coordinate and the polar angle. Our results reveal that a tilted orientation of the NO molecule on the TiO2 (110) surface is energetically preferred.