Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (1Â 1Â 1)

► Basis site approach to modeling surface reaction rates is described. ► Adsorbate interactions are modeled with DFT-parameterized cluster expansion. ► Coverage-sensitive kinetic model of NO oxidation over Pt (1 1 1) is developed. ► Effect of adsorbate interactions on rates and derivatives is quantified.