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
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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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  • [1] Tafreshi SS(2015)Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped cu (111) surfaces Phys Chem Chem Phys 17 21533-21546
  • [2] Roldan A(2016)Clustering of amines and hydrazines in atmospheric nucleation Chem Phys 472 198-207
  • [3] de Leeuw NH(2016)Catalytic decomposition of hydrous hydrazine over NiPt/La2O3 catalyst: a high-performance hydrogen storage system Int J Hydrog Energy 41 11042-11049
  • [4] Li S(2014)Adsorption of hydrazine on the perfect and defective copper (111) surface: a dispersion-corrected DFT study Surf Sci 622 1-8
  • [5] Qu K(2010)Hydrazine as efficient fuel for low-temperature SOFC through ex-situ catalytic decomposition with high selectivity toward hydrogen Int J Hydrog Energy 35 7919-7924
  • [6] Zhao H(2003)Investigation of PEM type direct hydrazine fuel cell J Power Sources 115 236-242
  • [7] Ding L(2016)Adsorption properties of hydrazine on pristine and Si-doped Al12N12 nano-cage Phosphorus Sulfur Silicon Relat Elem 191 702-708
  • [8] Du L(2005)Electrocatalytic oxidation of hydrazine with pyrogallol red as a mediator on glassy carbon electrode J Electroanal Chem 583 176-183
  • [9] Zhong Y-J(2005)Facile catalytic decomposition at low temperature of energetic ionic liquid as hydrazine substitute Eur J Inorg Chem 2005 2293-2295
  • [10] Dai H-B(1982)Molecular structure of hydrazine as studied by gas electron diffraction J Phys Chem 86 602-606
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