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- Title
Adsorption and Decomposition Mechanism of 1,1-Diamino-2,2-dinitroethylene on Al(111) Surface by Periodic DFT Calculations.
- Authors
Ye, Caichao; Ju, Xuehai; Zhao, Fengqi; Xu, Siyu
- Abstract
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 (4×4×2) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between oxygen and aluminum atoms induce the NO 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 3.31 e 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.
- Publication
Chinese Journal of Chemistry, 2012, Vol 30, Issue 10, p2539
- ISSN
1001-604X
- Publication type
Article
- DOI
10.1002/cjoc.201200470