Dynamic Monte Carlo simulation of the NO+H2 reaction on Pt(100): TPR spectra

► The catalytic reduction of NO by H2 over Pt(100) is studied by dynamic Monte Carlo. ► For NO+H2 reaction, the phenomenon of “surface explosion” is observed. ► The abrupt production of N2 is due to the autocatalytic NO decomposition. ► It is favored by vacant sites and the development of inhomogeneous fluctuations.