Adsorption Sites of Hydrogen Atom on Pure and Mg-Doped Multi-Walled Carbon Nanotubes. (27th August 2012)

• Record Type: Journal Article
• Authors: Al-Ghamdi, A. A.; Shalaan, E.; Al-Hazmi, F. S.; Faidah, Adel S.; Al-Heniti, S.; Husain, M.
• Other Names: Bai Xuedong Academic Editor.
• Is Part Of: Journal of nanomaterials. Volume 2012(2012)
• Publication Date: 2012-08-27
• Subjects: Nanostructured materials -- Periodicals; Nanotechnology -- Periodicals; Nanomatériaux; Nanostructured materials; Nanotechnology; Nanostructures; Nanotechnology; Periodicals; Fulltext; Internet Resources; Periodicals; 620.115
• DOI: 10.1155/2012/484692
• Languages: English
• ISSNs: 1687-4110

Abstract

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.