Theoretical Investigation First Principles Study of Hydrogen Storage in SWCNT Functionalized with metal complexes (MgH2, TiO2 & SnO2)

The results of hydrogenation of single walled carbon nanotubes (SWCNTs)-SnO2 composite thin film is reported here. SWCNTs mixed with SnO2 by weight are made into pellet without any binder. Then, the pellet is evaporated by electron beam on glass substrates at room temperature in hydrogen atmosphere. The amount of hydrogen incorporated in the SWCNTs-SnO2 composite is found to be 2.4 wt.%. In addition, the hydrogenation of pure SnO2 material is carried out and its storage capacity is compared with SWCNTs-SnO2 composite. The dehydrogenation behavior is also studied. The experimental evidences are provided by TEM, AFM, XRD, EDS, CHN and TG/TDS analyses. In the present study, we have reported the hydrogenation in SWCNTs-SnO2 composite thin film prepared by electron beam technique for the first time. The electron-beam evaporation is one of the widely used techniques for preparing thin film with high quality and reproducibility.