Hydrogen And Sulfur In Metal And Non-metallic Surface Adsorption Of Periodic Density Functional Study

H storage is one of the key technologies in the application as the future energy carrier. Recently, carbon-based nanomaterials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), have attracted much attention as candidates for high H storage capacity. It is well known that B- or N-substitution in CNTs materials has been widely studied experimentally and theoretically for H storage. However the investigation of doping effects of B and N on H adsorption on graphene is still little. In the other way, due to its purely two-dimensional structure of graphene, it exhibits many interesting physical and chemical phenomena, especially involving the magnetic and electronic properties induced by absorbed atom.Detailed knowledge of the chemisorption of atoms on the metal surface would also be very useful to know the catalytic proceses. With the increase of computation level, the Density Functional Theory has gone through a rapid development, which help us to investigate the adsorption of H and S on the surface of graphene and Mo(110) surface.The main research contains the following four aspects:(1)For the adsorption of H on graphene, the adsorption energies and electronic structures have been considered for pristine and B-doped graphene. It is found that the B-doping forms an electron-deficient structure, decreases the adsorption energy, and improves the storage capacity of H.(2)For the adsorption of S at bridge site of graphene, no magnetic moment is detected, and the adsorption is characterized by strong hybridization between the S 2s state and grapheneσstates. For the adsorption of S at hollow site, a magnetic moment of 1.98μB was induced. In this case, the hybridization occurs between S 2p states and grapheneπstates.(3)For the adsorption of H on Mo(110) surface, we calculated the structure, energy, potential energy surface, and local density of states. Our data showed that at the coverage of 1ML, subsurface site was a stable site, which induces the reconstruction of substrate Mo.(4)For the adsorption of S on Mo(110) surface, it is confirmed that S energetically favors the hollow site for all coverages. Density of states analysis shows that adsorbate-substrate interaction is strongly localized at the surface, and the strong hybridization between S and surface Mo explain why S atoms like to sit tightly on the Mo surface.