磷杂石墨烯的结构、光谱及电学性质

The structure, spectrum and electrical properties of Phosphorus-doped graphene

摘要:

较高P-掺杂的大表面积的磷杂石墨烯(P-TRG)具有比传统的Pd-C 催化剂有着更高的氧还原反应（ORR）电催化性能。采用密度泛函DFT/B3LYP方法，在6-31+G(d)基组下，研究了P-TRG分子的结构、红外光谱、电子吸收光谱及各种电离能、电子亲和势和电荷传输重组能。结果表明，P-TRG分子为非平面结构，其S0S1的跃迁峰位于1163 nm处；555 nm处的最强吸收峰源于HOMO-10→LUMO、HOMO-6→LUMO+1、HOMO-5→LUMO+1的混合电子跃迁。P-TRG有较大的电离能(7.08 ev)和电子亲和势(4.14 ev)，且空穴重组能(λhole: 0.06 ev)大于电子重组能(λelectron: 0.04 ev)，有利于接受电子。

Abstract:

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.