Density-functional theory has been used to investigate the energetics, structures and electronic properties of NO adsorption on the Pt{100}-(2 × 2) surface. Simultaneous relaxation of the absorbed NO and the top layer of the surface of the metal was performed. We found that with different coverages (θ NO = 0.25, 0.50, 0.75 and 1.00 monolayer), NO adsorbs preferentially in the bridge site. Moreover, NO on the hollow site was unstable and it moves to the bridge site during geometry optimization. The geometric parameters, adsorption energies and the change of the work function were discussed and compared with the experimental and theoretical findings. The interaction between NO and Pt(100) was dominated by an extensive hybridization between the 1π and 2π * MOs of NO and the Ptd x z state for the bridge site.

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