Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes

Hydrogen chemisorption at initial stage occurred only at certain atomistic configuration, with calculated energy barrier for the absorption and the energy of reaction for the H2 dissociation being 0.89 eV and −0.11 eV, respectively. Pre-absorbed H atoms could act as autocatalysts for further dissociative chemisorption of H2 at higher coverage. Up to 100% coverage (corresponding to hydrogen uptake of 5 wt%) of hydrogen chemisorption was energetically favorable, but might result in tube deformation. It is interesting to note that single H atom chemisorption introduce spin-polarized magnetic moments to hydrogenated AlNNTs.