Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

Abstract

One-dimensional AlN nanowires/tubes were exploited as hydrogen storage media. Theadsorption of atomic and molecular hydrogen on AlN nanowires was investigatedby using density functional theory computations. Hydrogen atoms prefer toadsorb on top of neighboring threefold-coordinated N and Al atoms in pairs. Ahydrogen molecule, however, prefers to adsorb on top of threefold-coordinatedAl atoms in the nanowire surface, with an adsorption energy of 0.21 eV.H2 dissociation is exothermic in the surface of AlN nanowires, and the dissociation barrier israther low (0.76 eV), indicating that chemisorption is a feasible route for hydrogen storagein AlN nanowires/tubes. A maximum 3.66 wt% of molecular and 2.44 wt% of atomichydrogen can be stored in AlN nanowires/tubes.