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

作者：Ye Caichao; Ju Xuehai^*; Zhao Fengqi; Xu Siyu

来源：Chinese Journal of Chemistry, 2012, 30(10): 2539-2548.

DOI：10.1002/cjoc.201200470

• 1
• 1-diamino-2
• 2-dinitroethylene (FOX-7)
• Al(111) surface
• adsorption and dissociation
• density functional theory

The adsorption of 1,1-diamino-2,2-dinitroethylene (FOX-7) molecule on the Al(111) surface was investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employ a supercell (4x4x2) 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 Al surface. The largest adsorption energy is -940.5 kJ/mol. Most of charge transfer is 3.31e from the Al surface to the fragment of FOX-7 molecule. We also investigated the adsorption and decomposition mechanism of FOX-7 molecule on the Al(111) surface. The activation energy for the dissociation steps of P2 con?guration is as large as 428.8 kJ/mol, while activation energies of other con?gurations are much smaller, in range of 2.4 to 147.7 kJ/mol.

• 出版日期2012-10
• 单位南京大学; 西安近代化学研究所