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Wiem Felah Gtari and Bahoueddine Tangour A theoretical study of the dihydrogen molecule confined inside carbon nanotubes International Journal of Quantum Chemistry 113

Article first published online: 21 MAY 2013 | DOI: 10.1002/qua.24474

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Dihydrogen is an extraordinary fuel source but its storage is an ongoing research challenge. This work examines the possibility of confinement of hydrogen inside carbon nanotubes and studies the energetics and bonding theoretically. The predicted activation of the H[BOND]H bond in one of the studied cases could be used in oxidative addition reactions or for alkene hydrogenation without a metal catalyst.

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