@inproceedings{9f631629cfa34c308e0bd6c522c4935f,
title = "First principles study of hydrogen storage in SWCNT functionalized with MgH2",
abstract = "In this work, hydrogen storage in (10,10) armchair single walled carbon nanotube (SWCNT) functionalized with magnesium hydride (MgH2) has been investigated. As expected, due to light weight of MgH2, the system (SWCNT-MgH2) exhibits a storage capacity of 6.44 wt.%. The hydrogen adsorptions are molecular. The system is stable and thus H2 molecules can be desorbed without affecting the C-Mg attachment. Dimerization of MgH2 molecules has been observed. The binding energies confirm that the system can be used as a practical hydrogen storage medium.",
keywords = "Ab initio calculations, Carbon nanotubes, Density-functional theory, Hydrogen storage",
author = "R. Lavanya and K. Iyakutti and Surya, {V. J.} and V. Vasu and Y. Kawazoe",
year = "2013",
month = mar,
day = "15",
doi = "10.1063/1.4791052",
language = "English",
isbn = "9780735411333",
series = "AIP Conference Proceedings",
pages = "344--345",
booktitle = "Solid State Physics - Proceedings of the 57th DAE Solid State Physics Symposium 2012",
note = "57th DAE Solid State Physics Symposium 2012 ; Conference date: 03-12-2012 Through 07-12-2012",
}