Hydrogen storage capability of Se@C-120 system

Tuerker L.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.32, no.12, pp.1933-1938, 2007 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 12
  • Publication Date: 2007
  • Doi Number: 10.1016/j.ijhydene.2006.10.043
  • Journal Name: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1933-1938
  • Keywords: nanotubes, fullerenes, endohedral doping, hydrogen storage, selenium, SEMIEMPIRICAL METHODS, CARBON NANOTUBES, OPTIMIZATION, PARAMETERS
  • Middle East Technical University Affiliated: No

Abstract

A single-walled, capped and selenium doped, carbon nanotube, Se@C-120, was doped endohedrally with hydrogen molecules to obtain a series of (nH(2) + Se) @CI120, (n: 0-11) systems. Then, they were subjected to quantum chemical treatment using PM3 method at the level of RHF approach. Calculations indicated that these systems were stable but endothermic in nature. In (10H(2) + Se@C-120) and (11H(2) + Se@C-120) systems, the hydrogen molecule nearest to the Se atom tends to dissociate to form a quasi-H2Se structure. (c) 2006 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.