The phosphorus-doped graphene (P-TRG) with a big surface area and relatively high Phosphorus doping level displays better electric catalytic performance for Oxygen reductions than the traditional Pd-C catalyst. The molecular structures, infrared spectrum, electronic absorption spectrum, ionization energy, electron affinity and electron transportation restructuring of P-TRG were calculated by using the density functional theory DFT/B3LYP method at 6-31+G(d). The results show that the P-TRG molecular is a non-planar structure. The band of S0 ? S1 electronic transition is at 1163 nm; the strongest energy absorption wavelength at 555mm is ascribed to the mixed electronic transitions of HOMO-10→LUMO, HOMO-6→LUMO+1 and HOMO-5→LUMO+1. P-TRG presents the big ionization energy(7.08 ev ) and electron affinity(4.14 ev), and its hole restructuring (λhole: 0.06 ev) is bigger than its electron’s (λelectron: 0.04 ev), which indicates the studied molecule is helpful for accepting electrons.
