A Density-Functional Theory of Hydrogen Adsorption on Indium Nitride Nanotubes

作者：Baei Mohammad T; Lemeski E Tazikeh; Soltani Alireza^*

来源：Russian Journal of Inorganic Chemistry, 2017, 62(3): 325-335.

DOI：10.1134/S0036023617030044

First-principles calculations based on density functional theory (DFT) are used to study the chemisorption properties of one, two, and four hydrogen atoms on the zigzag and armchair single-walled InN nanotubes (InNNTs). The results indicate that the H atom is strongly bounded to the exterior wall of (4, 4) InNNTs compared with the (7, 0) InNNTs, while the chemisorption energies corresponding to the most stable configuration of H-2 dissociation and a single H atom are found to be -3.85 and -3.26 eV, respectively. Furthermore, the effect of the hydrogen storage on the geometries and electronic properties of related InN nanotubes were also discussed. The computed density of states (DOS) indicates that the energy gap of the zigzag and armchair InN nanotubes on hydrogen adsorptions are significantly decreased which can increase the electrical conductance of the tubes. Therefore, InN nanotubes due to the high binding energy can be used for hydrogen storage.

• 出版日期2017-3