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

作　　者：叶财超 居学海 赵凤起 徐司雨 

机构地区：[1]Key Laboratory of Soft Chemistry and Functional Materials of MOE,School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,China [2]Laboratory of Science and Technology on Combustion and Explosion,Xiran Modern Chemistry Research Institute,Xi'an,Shaanxi 710065,China

出　　处：《Chinese Journal of Chemistry》2012年第10期2539-2548,共10页中国化学（英文版）

摘　　要：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.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.

关 键 词：1 1-diamino-2 2-dinitroethylene （FOX-7） AI（111） surface adsorption and dissociation density func-tional theory 

分 类 号：O641.121[理学—物理化学] TQ174.7[理学—化学]