Screening by kinetic Monte Carlo simulation of Pt-Au(100) surfaces for the steady-state decomposition of nitric oxide in excess dioxygen

An ab initio-based kinetic Monte Carlo algorithm was developed to simulate the direct decomposition of NO over Pt and different PtAu alloy surfaces. The algorithm was used to test the influence of the composition and the specific atomic surface structure of the alloy on the simulated activity and selectivity to form N ₂. Simulations of the steady-state decomposition of NO in excess molecular oxygen on Pt-Au(100) alloy surfaces show that increasing Au from 0 to about 44 atomic percent leads to an increase in the turnover frequency for N ₂ formation. Surfaces composed of 50% Pt and 50% Au shows very little enhancement in the activity over that which was found over pure Pt.