Study of hydrogen adsorption on FeTi using molecular dynamics simulations

被引：1
作者：
Alizadeh, R. [3 ]
Jalili, S. [1 ,2 ]
机构：
[1] KN Toosi Univ Technol, Dept Chem, Tehran, Iran
[2] Inst Studies Theoret Phys & Math, Computat Phys Sci Res Lab, Dept Nanosci, Tehran, Iran
[3] Islamic Azad Univ, Sci & Res Branch, CEERS, Tehran, Iran
来源：
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY | 2008年 / 5卷 / 03期
关键词：
FeTi; molecular dynamics simulation; adsorption; isotherm;
D O I：
10.1007/BF03245998
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We have used molecular dynamics simulation to study the adsorption isotherms of molecular hydrogen on FeTi at several temperatures ranging from 60 to 100 K. Adsorption coverage, isosteric heat, and binding energy were calculated at different temperatures and pressures. The results indicated that FeTi can be used as an ideal hydrogen storage material. The surface coverage or total amount of hydrogen adsorbed on FeTi is between 0.28 to 0.35.
引用
收藏
页码：425 / 429
页数：5
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