Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study

被引：0
|
作者：
Rezvan Rahimi
Mohammad Solimannejad
机构：
[1] Arak University,Department of Chemistry, Faculty of Sciences
[2] Arak University,Institute of Nanosciences and Nanotechnology
来源：
Structural Chemistry | 2020年 / 31卷
关键词：
Hydrazine; Si; C; nanocage; DFT;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
In this study, the nondissociative hydrazine (N2H4) adsorption on the surface of Si12C12 nanoclusters have been investigated using density functional theory at wB97XD/6-31G(d) computational level. It is shown that Si12C12 nanocage can hold up to five N2H4 molecules with the maximum average adsorption energy per hydrazine molecule of − 46.11 kcal/mol. The calculated hydrazine uptake capacity of desired nanocage reached up to 25% which are lies in the desirable range for practical applications. The results show that adsorption of hydrazine monomers on Si12C12 nanocage are more appropriate than adsorption of hydrazine dimers.
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页码：133 / 140
页数：7
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