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  1 - Efficiency of Organometallic Nanocatalysts on Oxygen-Propanol Fuel-cell Reaction
  Arezoo Tahan
  In this study, the effects of organometallic nanocatalysts with the general formula TMC4H4 and TMC5H5 (TM was each of transition metals Ni, Cu, and Zn) in activating and increasing the reactivity of the "oxygen-propanol" fuel cell were investigated at B3PW91/6-311++G** More

  In this study, the effects of organometallic nanocatalysts with the general formula TMC4H4 and TMC5H5 (TM was each of transition metals Ni, Cu, and Zn) in activating and increasing the reactivity of the "oxygen-propanol" fuel cell were investigated at B3PW91/6-311++G** level of theory. The results showed that the adsorption of oxygen and propanol on the above catalysts was energetically and thermodynamically favorable, exothermic and spontaneous, and the electron current was from the catalysts as donors to oxygen and propanol as electron acceptors. The most electron exchange occurred between NiC4H4 with oxygen and propanol, and O2/NiC4H4 and P/NiC4H4 complexes were formed with adsorption energy values of -825.97 and -30.044 kcal/mol at the cathode and anode of fuel cell, respectively. When molecular oxygen at the cathode and propanol at the anode were adsorbed by the catalysts, the bonds O = O, C-O and O-H were stretched at the adsorbed oxygen and propanol and the greatest elongation at the O = O bond was in O2 / ZnC4H4 and O2 /NiC4H4 complexes and it was also observed in the C-O bond of propanol in P/ZnC4H4 and P/NiC4H4 complexes. On the other hand, The O2 /ZnC4H4 and O2 /NiC4H4 complexes at the cathode and P/CuC4H4 and P/NiC4H4 at the anode had the lowest chemical hardness among the formed complexes and had the highest reactivity. From the total results, it can be stated that NiC4H4 was the most effective catalyst in the activation of O2 at the cathode and CuC4H4 and NiC4H4 were the most effective catalysts in the activation of propanol at the anode of "propanol-oxygen" fuel cell. From the comparison of the results obtained in this study with the reported experimental results, it can be concluded that with the increase of the specific surface area of the transition metals included in the investigated carbon bases, their catalytic efficiency was increased in reduction of oxygen at the cathode and oxidation of propanol at the anode. Manuscript profile