Microkinetic simulations of acetylene(acetylene-d2) hydrogenation(deuteration) on Ag nanoparticles

•Advanced kinetic modeling is used to investigate the deuteration of acetylene-d2.•Kinetic simulations predict that the reaction rates of C2H4 are about three times higher than C2D4 production.•Ag nanoparticles’ diameter should be controlled at around 6nm with better catalytic performance.•Ag(100) and corner sites are the key to activity on Ag nanoparticles.•The reaction temperature induces strong fluctuations in the coverage of intermediates; the highest reaction rate was found at 523.15 K.