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Journal of Nanomaterials
Volume 2012 (2012), Article ID 484692, 5 pages
http://dx.doi.org/10.1155/2012/484692
Research Article

Adsorption Sites of Hydrogen Atom on Pure and Mg-Doped Multi-Walled Carbon Nanotubes

1Physics Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia
2Physics Department, Jamia Millia Islamia University, New Delhi 110025, India

Received 19 May 2012; Accepted 22 July 2012

Academic Editor: Xuedong Bai

Copyright © 2012 A. A. Al-Ghamdi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Hydrogen adsorption sites on pure multiwalled carbon nanotube (MWCNT) and Mg-doped MWCNTs material system have been investigated using molecular dynamics (MD) simulations as well as quantum chemical calculations. Through combining MWCNTs with Mg, the hydrogen adsorption sites energy on this Mg-MWCNTs system is found to be larger than that of the pure MWCNTs. Additionally, it was found that, through Mg-doping, new adsorption sites for hydrogen molecules are created in comparison with undoped nanotubes. It is also found that H atom is preferably adsorbed at every place near magnesium atom.