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

Author

Sorescu, Dan C. ; Boatz, Jerry A. ; Thompson, Donald L.

Author_Institution

Nat. Energy Technol. Lab., USDOE, Pittsburgh, PA, USA

fYear

2003

fDate

9-13 June 2003

Firstpage

16

Lastpage

19

Abstract

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 NO₂ group.

Keywords

ab initio calculations; adsorption; aluminium; chemisorption; chemistry computing; density functional theory; dissociation; gradient methods; organic compounds; physics computing; surface chemistry; 1,1-diamino2,2-dinitroethylene molecules; Al; Al surface atoms; Al(111) surface; N-O-Al bridge-type bonding configurations; O-atom abstraction; density functional theory; dissociative adsorption mechanisms; dissociative chemisorption; first-principles calculations; generalized gradient approximation; nitromethane adsorption; nondissociative adsorption mechanisms; Aluminum; Atomic layer deposition; Combustion; Density functional theory; Laboratories; Minimization methods; Propulsion; Slabs; Solids; Space technology;

fLanguage

English

Publisher

ieee

Conference_Titel

User Group Conference, 2003. Proceedings

Print_ISBN

0-7695-1953-9

Type

conf

DOI

10.1109/DODUGC.2003.1253366

Filename

1253366