E Moharramzadeh Goliaei - Department of Chemistry, K.N. Toosi University of Technology, Tehran, Iran
S Jalili - Department of Chemistry, K.N. Toosi University of Technology, Tehran, Iran- school of Nano-Science, Institute forResearch in Fundamental Sciences (IPM),Tehran, Iran

At present the need for selectivity produce energy without deleterious COx production hasbecome vital. Lithium-O2 batteries are commonly recognized the powerful candidate for theelectric propulsion sources because of their high potential energy density as well as theirenvironmentally friendly, Hince many efforts have been exerted to enhance theelectrochemical capabilities of Lithium-O2 batteries [1]. Among these efforts chemicalfunctionalization materials acts as a promising way to enhance the electrochemicalperformance. An example that suggests itself is Nitrogen-doped (N-doped) graphene whichhas exhibited a high activity as a catalyst for the oxygen reduction reaction [2]. In the presentwork, we have studied the electronic structure of graphene sheet including three kinds of Ndopedgraphene, such as N1 (N atom directly substituting for C atom), N1V (N atomsubstituting for C atom and accompanied by a vacancy defect) and N3V (three atomssubstituting for three C atoms and accompanied by a vacancy defect). Our study sheds morelight on predicting the most reactive site for the oxygen reduction reaction.