Kinetic Monte Carlo Modeling for the NO-CO Reaction Mechanism on Rh(100) and Rh(111).

The NO-CO reaction on Rh(100) and Rh(111) is a prototypical catalytic system with various practical applications, including the treatment of automotive gas exhausts. With parameters derived from first-principles calculations, the Brønsted-Evans-Polanyi (BEP) relation for the reaction steps of NO-CO on Rh(100) and Rh(111) surfaces is fitted, which is more accurate and practical for the calculation of the effect of interaction between adsorbates on activation energy compared to the basic BEP relation. Further, a kinetic Monte Carlo (kMC) model for the NO-CO reaction systems on Rh(100) and Rh(111) is constructed for the exploration of the system's reaction mechanism. Besides the temperature and pressure, the coverage and activation sites are essential factors for reaction kinetic of the NO-CO reaction system. Our results are beneficial for designing more efficient, economical, and environmentally friendly next-generation catalysts.