Adsorption and Decomposition Mechanism of 1,1-Diamino-2,2-dinitroethylene on A1（111） Surface by Periodic DFT Calculations

The adsorption of 1,1-diamino-2,2-dinitroethylene （FOX-7） molecule on the AI（I 11） surface was investigated by the generalized gradient approximation （GGA） of density functional theory （DFT）. The calculations employ a supercell （4 × 4 × 2） slab model and three-dimensional periodic boundary condition...

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Bibliographic Details
Published in:	中国化学：英文版 Vol. 30; no. 10; pp. 2539 - 2548
Main Author:	叶财超居学海赵凤起徐司雨
Format:	Journal Article
Language:	English
Published:	2012
Subjects:	二氨基二硝基分解机理吸附能周期性边界条件密度泛函理论表面氧化计算
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Summary:	The adsorption of 1,1-diamino-2,2-dinitroethylene （FOX-7） molecule on the AI（I 11） surface was investigated by the generalized gradient approximation （GGA） of density functional theory （DFT）. The calculations employ a supercell （4 × 4 × 2） slab model and three-dimensional periodic boundary conditions. The strong attractive forces between oxygen and aluminum atoms induce the N--O bond breaking of the FOX-7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX-7 oxidize the AI surface. The largest adsorption energy is --940.5 kJ/mol. Most of charge transfer is 3.3 le from the A1 surface to the fragment of FOX-7 molecule. We also investi- gated the adsorption and decomposition mechanism of FOX-7 molecule on the AI（111） surface. The activation en- ergy for the dissociation steps of P2 configuration is as large as 428.8 kJ/mol, while activation energies of other configurations are much smaller, in range of 2.4 to 147.7 kJ/mol.
Bibliography:	Ye, Caichaoa Ju, Xuehai Zhao, Fengqi Xu, Siyu a Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China b Laboratory of Science and ＂Technology on Combustion and Explosion, Xiran Modern Chemistry Research Institute, Xi＇an, Shaanxi 710065, China The adsorption of 1,1-diamino-2,2-dinitroethylene （FOX-7） molecule on the AI（I 11） surface was investigated by the generalized gradient approximation （GGA） of density functional theory （DFT）. The calculations employ a supercell （4 × 4 × 2） slab model and three-dimensional periodic boundary conditions. The strong attractive forces between oxygen and aluminum atoms induce the N--O bond breaking of the FOX-7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX-7 oxidize the AI surface. The largest adsorption energy is --940.5 kJ/mol. Most of charge transfer is 3.3 le from the A1 surface to the fragment of FOX-7 molecule. We also investi- gated the adsorption and decomposition mechanism of FOX-7 molecule on the AI（111） surface. The activation en- ergy for the dissociation steps of P2 configuration is as large as 428.8 kJ/mol, while activation energies of other configurations are much smaller, in range of 2.4 to 147.7 kJ/mol. 31-1547/O6 1,1-diamino-2,2-dinitroethylene （FOX-7）, AI（111） surface, adsorption and dissociation, density func-tional theory
ISSN:	1001-604X 1614-7065