Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al-13 clusters

作者：Ye Cai Chao; Zhao Feng Qi; Xu Si Yu; Ju Xue Hai^*

来源：Canadian Journal of Chemistry, 2013, 91(12): 1207-1212.

DOI：10.1139/cjc-2013-0334

• Al-13 cluster
• 1
• 1-diamino-2
• 2-dinitroethylene (FOX-7)
• adsorption and dissociation
• density functional theory

The adsorption and decomposition of the FOX-7 molecule on Al-13 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 Al-13 clusters in the A configuration. The activation energy for the adsorption steps are 0.2, 11.4, and 10.2 kJ/mol, respectively, and Al-13 is more active than the Al(111) surface and the Al-13 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.

• 出版日期2013-12
• 单位西安近代化学研究所; 南京大学