dft investigation for better efficiency of fuel cells in presence of nitrogen containing graphene sheets as catalysts

In this work using calculated nmr and nqr parameters in some nitrogen-containing graphene sheets (with one nitrogen), the effect of nitrogen atom on charge density of carbon atoms was studied. the results showed that in the presence of nitrogen, charge density of some carbon atoms decreased and these atoms are better candidate as catalyst active site than pure grapheme. all ab initio calculations carried out using gaussian 09 at b3lyp/6-31g level of theory.