论文部分内容阅读
采用基于密度泛函理论(DFT)的第一性原理方法研究了不同含硫物质(H2S、SH和S)在金属修饰石墨烯(M-graphene)表面的吸附特性。研究发现:在M-graphene表面吸附的单个S原子获得较多电荷,其稳定性高于吸附的H2S和SH。与掺杂的Pt原子相比,掺杂的Co原子失去较多电荷而显出较强的正电性,可以有效地减弱对SH和S的束缚。此外,吸附不同的含硫物质可以有效地调节M-graphene体系的电子结构和磁性变化。该研究将为设计抗硫中毒的石墨烯基电极材料提供重要参考。
The first principle method based on density functional theory (DFT) was used to study the adsorption properties of different sulfur-containing substances (H2S, SH and S) on the surface of M-graphene. The results show that a single S atom adsorbed on the surface of M-graphene gets more charge and its stability is higher than that of adsorbed H 2 S and SH. Compared with the doped Pt atoms, doped Co atoms lose more charge to show a strong positive charge, which can effectively reduce the SH and S binding. In addition, the adsorption of different sulfur-containing substances can effectively regulate the electronic structure and magnetic changes of the M-graphene system. This research will provide an important reference for designing graphene-based electrode materials resistant to sulfur poisoning.