f Ahmadi - Industrial Electrochemical Research Laboratory,Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
s.m mousavi khoshdel - Industrial Electrochemical Research Laboratory,Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
m molaei - Industrial Electrochemical Research Laboratory,Department of Chemistry, Iran University of Science and Technology, Tehran, Iran

Complex [Ni(P_2^Me N_2^Ph )_2 ] (〖BF〗_4 )_2 as one of the efficient catalysts for hydrogen production reaction has been identified recently due to an over potential as low as 500 mV. Density Function Theory (DFT) using UB3LYP functional and 6-31g* basis set is used to shed light the reaction pathway and calculate the reduction potential related to the production reaction. Gibbs free energies obtained by frequency calculations are employed to calculate the energy barriers in reaction path. The results of structural geometries related to the catalyst structure and the Gibbs free energies trend are in good agreement with experiment

Electro catalyst, Gibbs free energy, hydrogen production, reduction potential, over voltage, DFT