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- Title
Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al<sub>13</sub> clusters.
- Authors
Ye, Cai-Chao; Zhao, Feng-Qi; Xu, Si-Yu; Ju, Xue-Hai
- Abstract
The adsorption and decomposition of the FOX-7 molecule on Al13 clusters were investigated by generalized gradient approximation of the density functional theory. The strong attractive forces between the FOX-7 molecule and aluminum atoms induce the N−O bond breaking of FOX-7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX-7 oxidize the aluminum clusters. The largest adsorption energy is −1020.4 kJ/mol. We also investigated three adsorption reaction paths of the FOX-7 molecule on the Al13 clusters in the A configuration. The activation energy for the adsorption steps are 0.2, 11.4, and 10.2 kJ/mol, respectively, and Al13 is more active than the Al(111) surface and the Al13 cluster performs better in decreasing the adsorption barrier of FOX-7 on the aluminum surface as well. The rate constants of three adsorption paths increase as temperature increases over the temperature range 275-500 K.
- Subjects
DENSITY functional theory; ADSORPTION (Chemistry); CHEMICAL decomposition; NITROETHYLENE; ALUMINUM compounds; CHEMICAL reactions; FREE radical reactions
- Publication
Canadian Journal of Chemistry, 2013, Vol 91, Issue 12, p1207
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2013-0334