Abstract: In Ni-MH battery, oxygen evolution causes a high inner pressure during charge and overdischarge, and an inappropriate eliminating way of the oxygen in the battery results in accumulation of heat. This is the main obstacle to develop and apply high capability and high power battery. In this paper, iron-tetrasulfphthalocyanine was prepared and added into batteries as an electrochemical catalyst. Experimental results show that iron-tetrasulfphthalocyanine can effectively activate the gases which are produced during charge in Ni-MH battery, therefore decrease the reduction potential of Oxygen and the oxidation potential of Hydrogen. And the performance of battery was improved significantly. With the aid of DMol3 software, the activation of oxygen and hydrogen by iron-tetrasulfphthalocyanine was simulated and analyzed. From the calculated results the activation process gets a reasonable explanation.

Key words: Electrochemical catalyst, Inner pressure, catalysis, iron-tetrasulfphthalocyanine, Ni-MH battery