NO₂在本征及改性的LaFeO₃(010)表面的吸附研究

NO₂ Adsorption on the Intrinsic and Doped LaFeO₃(010) Surface

基于密度泛函理论(DFT),利用第一性原理研究了NO2分子在本征和掺杂的LaFeO3 (010)表面的吸附行为。结果发现NO2分子和LaFeO3 (010)表面之间的最佳吸附反应发生在N原子和Fe原子之间。在整个吸附反应中,电子从LaFeO3 (010)表面转移至NO2分子,NO2分子充当电子的受体。电子定域函数和态密度的计算结果显示,表面Fe原子的3d轨道和N原子的2p轨道之间发生的强烈轨道杂化。X2+ (X = Ni, Cu, Zn)取代Fe3+能有效提升LaFeO3 (010)表面对NO2分子的吸附性能,其中Zn2+掺杂体系吸附作用更强。

Based on density functional theory (DFT), the first principles calculations were performed to study the adsorption behavior of NO2 molecule on the intrinsic and doped LaFeO3 (010) surface. The results indicated that the preferential adsorption configuration occurred between Fe-N atoms. In the adsorption process, NO2 acted as the electron acceptor, which obtained charges transferring from LaFeO3 (010) surface. It was also certificated by the analysis of electron localization function and state density calculation, which showed that the strong orbital hybridization existed between the 3d orbital of Fe atom on the surface and the 2p orbital of N atom. Substituting Fe3+ atom by Ni, Cu or Zn atom can effectively improve the adsorption performance of NO2. Compared with doped atoms, Zn2+ atom induced the stronger adsorption properties.