A density functional theory study of adsorption and dissociation of isopropyl nitrate on an Al(111) surface

Abstract

The generalized gradient approximation of density functional theory was used to investigate the adsorption and dissociation of a single isopropyl nitrate molecule on an Al(111) surface. The isopropyl nitrate tends to adsorb in a parallel mode with respect to the Al(111) surface. A total of 10 dissociation modes were investigated including both the vertical and parallel dissociations. The analysis of transition states, density of states, and the Hirshfeld populations have been carried out. In general, the dissociations on the same site would produce similar products. The surface aluminum atoms would attract the oxygen or nitrogen atoms dissociated from the nitro group, leading to the formation of three Al–O or Al–N bonds on the surface. Our study presented a deep insight into the dissociation behaviors as well as the mechanisms of isopropyl nitrate on the aluminum surface. Moreover, the smallest activation barrier energy for the isopropyl nitrate dissociation on the aluminum surface is 58.51 kJ/mol, which is much lower than that of 158 kJ/mol for the direct decomposition.