The Novel Catalytic Effect of TM-CmHm (TM = Cr, SC, Ti, V and m = ۴, ۵) Activation ofOxygen at the Cathode and N۲H۴ at the Anode in the Fuel Cell N۲H۴ –O۲: A DFT Study

Platinum and the metals of similar row in pure or composite form are widely used as catalysts in thereaction of fuel cells. This work explored the catalytic efficiency of some organometallic compoundswith the general formula TM-CmHm (TM = Cr, Sc, Ti, V and m = ۴, ۵) based on density functiontheory in hydrazine-oxygen fuel cells. PW۹۱ method and base set ۶-۳۱G(d) were used to study thecatalytic effect of the compounds mentioned in the activation of O۲ on the cathode and N۲H۴ on theanode of the fuel cell. The results shown that O۲ and N۲H۴ were activated in contact with theorganometallic compounds to participate in the half fuel reaction. Bond length at O=O and N=Nincreased in response to the partial transfer of negative charge from organometallic compounds to theirorbitals. The transition state calculations confirmed the feasibility of the reaction kinetically andthermodynamically.

کلیدواژه ها:

organometallic compound ، DFT ، catalyst ، fuel cells