Hydrogen storage capability of carbon nanotube Be@C-120

Turker L., Eroglu I., Yucel M., Gunduz U.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.29, no.15, pp.1643-1647, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 29 Issue: 15
  • Publication Date: 2004
  • Doi Number: 10.1016/j.ijhydene.2004.02.017
  • Journal Name: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1643-1647
  • Keywords: hydrogen storage, nanotubes, endohedral doping, beryllium, hydrogen, PM3 calculations, SEMIEMPIRICAL METHODS, ADSORPTION STORAGE, OPTIMIZATION, PARAMETERS, PRESSURE, SYSTEMS
  • Middle East Technical University Affiliated: Yes

Abstract

PM3 (RHF) type semiempirical quantum chemical calculations have been carried out on (nH(2) + Be)@C-120 Systems where C-120 is a capped tube and n less than or equal to 15. The results indicate that all these systems are stable but endothermic in nature. (7H(2) + Be)@C-120 system has the lowest heat of formation value. (C) 2004 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.