Theoretical Study Of Hydrogen Storage In Transition Metal-doped Single-walled Boron Nitride Nanotube Array

Firstly, the applied prospect of hydrogenic energy and the significance of investigation on hydrogen storage in boron nitride nanotubes (BNNTs) are introduced.Secondly, the structure and absorption characteristic of BNNTs are expatiated, and the developments of experimental and theoretical researches for hydrogen storage in BNNTs are reviewed.Thirdly, four transition metal-doping schemes are presented on the basis of recent scientific research. And then, the properties of hydrogen physisorption in transition metal-doped SWBNNTA (Single-walled Boron Nitride Nanotube Array) are investigated by GCMC (Grand Canonical Monte Carlo) method, at room temperature and moderate pressure.The computational results show that the hydrogen storage capacity of transition metal-doped SWBNNTA can be enhanced more efficiently in comparison with alkali-metal doped SWBNNTA, and the influence of the transition metal atoms’doped sites, doped concentration and doped element on the actual doping effect is remarkable. By analyzing the changes of electronic structure and potential wells of SWBNNTA before and after transition metal-doping, the theoretical explanation for hydrogen storage capacity of SWBNNTA can be enhanced efficiently by transition metal-doping is given.