Journal of Molecular Graphics and Modelling
Metal nanoparticles supported on semiconductor surfaces have been proposed as promising nanocatalyst candidates of conversion to energy carrier molecules such as formic acid or carbon monoxide, which can be used as a feedstock for fuels synthesis. This study is focused on the bimetallic Cu/Ni nanoparticles supported on the ZnO. The respective reaction mechanisms have been studied by means of the Molecular Dynamics with the DFT methodology. The results suggest that on CuNi/ZnO hydrogenation to formate pathway is more favorable than carboxyl route. These pathways are competitive with the reduction to CO.