▎ 摘　　要

The adsorption of hydrogen sulfide molecules onto bilayer graphene (BG) doped with transition metals (TM), such as V, Cr, Mn, Fe, Co, and Ni, was studied using external electric fields and density functional theory calculations. The adsorption of H2S onto TM-doped BG was significantly improved compared with adsorption onto pristine BG. An external electric field can promote the adsorption of H2S onto BG, and the stability of this adsorption increases with the intensity of the electric field. Typically, this stability is independent of the direction of the electric field (upward or downward). However, H2S is sensitive to the direction of the electric field, and a downward (negative value) electric field is more favorable for H2S adsorption onto TM-doped BG. The desorption of H2S molecules from TM-doped BG was achieved using an upward (positive value) electric field, and the maximum desorption effect occurred at an electric field intensity of approximately 0.2 V/angstrom. The adsorption of gas molecules was also observed to modify the electronic structures of the TM/BG systems. All the TM/BG-H2S systems demonstrated semiconductive characteristics with different band gaps, except for the V/BG-H2S system. Overall, the results of this study showed that TM-doped BG has potential applications to methods for the adsorption, storage, and detection of H2S gas.