First principles study of hydrogen storage in SWCNT functionalized with MgH2

R. Lavanya, K. Iyakutti, V. J. Surya, V. Vasu, Y. Kawazoe

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

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.

Original languageEnglish
Title of host publicationSolid State Physics - Proceedings of the 57th DAE Solid State Physics Symposium 2012
Pages344-345
Number of pages2
DOIs
Publication statusPublished - 2013 Mar 15
Event57th DAE Solid State Physics Symposium 2012 - Bombay, Mumbai, India
Duration: 2012 Dec 32012 Dec 7

Publication series

NameAIP Conference Proceedings
Volume1512
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other57th DAE Solid State Physics Symposium 2012
CountryIndia
CityBombay, Mumbai
Period12/12/312/12/7

Keywords

  • Ab initio calculations
  • Carbon nanotubes
  • Density-functional theory
  • Hydrogen storage

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'First principles study of hydrogen storage in SWCNT functionalized with MgH<sub>2</sub>'. Together they form a unique fingerprint.

Cite this