Improvement in dehydrogenation ofMXH4whereM= Na, Li andX= Al, B confined in CNTs: a DFT investigation

Nanoconfinement improves dehydrogenation kinetics of complex metal hydrides. The present paper reports effect of confinement of MXH4, where M = Na, Li and X = Al, B inside carbon nanotubes (CNTs) (n, 0) n = 9–11 chirality and diameter of 7.47 A, 7.87 A, 8.73 A, respectively, using Density Functional calculations. The MXH4 interacts strongly with the surface atoms of CNT (11, 0) and is found to be the smallest stable system for confinement of MXH4 clusters. The Hydrogen release energy (E Hre) of NaAlH4 decreases sharply by , w.r.t. pure NaAlH4 cluster when confined inside CNT(11, 0). Similarly, in CNT (11, 0) E Hre decreases by for LiAlH4, for NaBH4 and for LiBH4. Thus, resulting confinement had a profound effect in improving the energetics of complex metal hydride nanoparticles without catalyst.