Adsorption and reactions of light hydrocarbons (C₂, C₄) and hydrogen were studied on surfaces of metal catalysts (Pt, Pt/Sn, Pt/Au, Pd and Ni).  Catalysts were characterized with volumetric titration, calorimetry, temperature-programmed desorption and infrared spectroscopy.  Kinetic data for acetylene and ethylene hydrogenation were collection under steady-state and transient conditions over Pt and Pd catalysts.

    Experimental data on modes of adsorption, energetics and reactivity of surface species were consolidated with molecular simulations.  The molecular simulations for co-adsorption of C₂ species and H₂ and ethane hydrogenolysis on Pt were custom written in C++ using Monte Carlo algorithms based on a lattice gas model, where energetics were dependent on types of sites and proximity of neighboring surface species.  Parameters for the molecular simulations were estimated with density-functional theory (DFT) calculations using Dacapo plane wave code.  DFT results were also used to elucidate details of molecular reactions in acetylene hydrogenation over Pt and Pd catalysts and to propose an explanation for observed experimental kinetic differences between these two metals.