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 l,l-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.