From Silicene to Half-Silicane by Hydrogenation

Band structure of hydrogenated silicene on Ag(111): Evidence for half-silicane

Ordered and reversible hydrogenation of silicene.

The hydrogenation of monatomic silicene sheet on Ag(111) was studied by scanning tunneling microscopy and density functional theory calculations. It was observed that hydrogenation of silicene at room temperature results in a perfectly ordered γ-(3×3) superstructure. A theoretical model, which involves seven H atoms and rearranged buckling of Si atoms, was proposed and agrees with experiments v...

Electric field induced hydrogenation of silicene.

An alternative approach for hydrogenation of silicene is proposed through applying an external electric field in order to reduce the reaction energy barrier based on density functional theory calculations. It is found that a positive perpendicular electric field F can act as a catalyst to reduce the energy barrier of H2 dissociative adsorption on silicene, which facilitates the hydrogenation of...

Silicane nanoribbons: electronic structure and electric field modulation

We present electronic band structure, Gibbs free energy of formation, and electric field modulation calculations for silicane nanoribbons (NRs), i.e., completely hydrogenated or fluorinated silicene NRs, using density functional theory. We find that although the completely hydrogenated silicene (H-silicane) sheet in the chair-like configuration is an indirect-band-gap semiconductor, a direct ba...

Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers

A co-impregnation method was applied to the Ni/Zr-HMS/HZSM-5 catalyst (with various amounts of zirconium) during the hydrogenation of benzene. The physicochemical properties of the prepared nickel catalyst were characterized using X - ray diffraction, X - ray fluorescence, Fourier transform infrared spectroscopy, ultraviolet-visible diffuse reflectance spectroscopy, temperature-programmed desor...