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

被引：7
|
作者：
Al-Ghamdi, A. A. [1 ]
Shalaan, E. [1 ]
Al-Hazmi, F. S. [1 ]
Faidah, Adel S. [1 ]
Al-Heniti, S. [1 ]
Husain, M. [2 ]
机构：
[1] King Abdulaziz Univ, Dept Phys, Fac Sci, Jeddah 21589, Saudi Arabia
[2] Jamia Millia Islamia, Dept Phys, New Delhi 110025, India
来源：
JOURNAL OF NANOMATERIALS | 2012年 / 2012卷
关键词：
DENSITY-FUNCTIONAL THEORY; STORAGE; SPILLOVER; TEMPERATURE; ENHANCEMENT; VEHICLES; HYDRIDES;
D O I：
10.1155/2012/484692
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
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.
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页数：5
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