First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the Al(111) surface

摘要

First-principles calculations based on density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption of nitromethane (NM) and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the Al(111) surface. Both dissociative and nondissociative adsorption mechanisms are predicted. O-atom abstraction by Al surface atoms is seen to be the dominant mechanism of dissociative chemisorption. For nondissociative adsorption, various N-O-Al bridge-type bonding configurations can be formed. Therefore, oxidation of the aluminum surface readily occurs, either by partial or complete dissociation of the oxygen atoms from the NO/sub 2/ group.