Industrial & Engineering Chemistry Research | 2019
Reactivity of Cu and Co Nanoparticles Supported onMo-Doped MgO
Abstract
First-principles\ndensity functional theory calculations are used\nto study the presence of Mo in the MgO support and its effect on the\nadsorption of Cu and Co nanocatalyst particles, as well as the mechanisms\nof C2H2 adsorption onto those nanoparticles.\nFurthermore, the initial steps of C2H2 dissociation\non MgO-supported Cu and Co catalyst nanoparticles are investigated.\nCalculated formation energies suggest that the most likely locations\nof Mo-dopant atoms are on the top layer of the MgO support and under\nthe overlying catalyst nanoparticles. The presence of Mo decreases\nthe energy barriers for C2H2 dehydrogenation\nand CH–CH bond breakage on the Co nanoparticle catalyst, but\nit increases the energy barrier for CH–CH bond scission on\nthe Cu nanoparticle catalyst. These energy barriers are considerably\nlower on Co compared to those on Cu nanoparticles. Overall, dehydrogenation\nis the most likely initial stage of the decomposition of C2H2 on both catalysts supported on Mo-doped MgO. The products\nof this dehydrogenation are found at nanoparticle corners/edges and\nalong the interface with the support where charge transfer is greatest.