Studies of NO Adsorption on Pt(110)-(1×2) and (1×1) Surfaces Using Density Functional Theory

Adsorption of NO on Pt(110)-(1×2) and (1×1) surfaces has been investigated by density functional theory (DFT) method (periodic DMol3) with full geometry optimization and without symmetry restriction. Adsorption energies, structures, and N−O stretching vibrational frequencies of NO are studied by considering multiple possible adsorption sites and comparing with the experimental data. Adsorption is strongly dependent on both coverage and surface phase. The assignment of adsorption sites has been carried out with precise calculation of vibrational frequencies for NO on various sites. We clearly show the NO site switching on both of the surfaces as found in the experiments: at low coverages, bridge species is formed on the surface, and at high coverages, NO switches to atop sites.