Banerjee, Sourav and Shetty, Sharath A and Gowrav, MN and Oommen, Charlie and Bhattacharya, Atanu (2016) Adsorption and decomposition of monopropellant molecule HAN on Pd(100) and Ir(100) surfaces: A DFT study. In: SURFACE SCIENCE, 653 . pp. 1-10.
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We have performed density functional theory calculations with the generalized gradient approximation to investigate the catalytic decomposition reactions of one of the most promising monopropellants, hydroxylammonium nitrate (HAN), on two catalytically active single crystal Pd(100) and Ir(100) surfaces, aiming at exploring different reaction pathways and reactivities of these two surfaces towards the catalytic decomposition of HAN. We find that the HAN molecule binds both the Pd(100) and Ir(100) surfaces molecularly in different orientations with respect to the surface. The HONO elimination is found to possess the lowest activation energy on the Pd(100) surface; whereas, NO2 elimination is predicted to show the lowest activation energy on the Ir(100) surface. Exothermicities associated with different reaction steps are also discussed. This is the first theoretical report on the catalytic decomposition reactions of the HAN molecule on the single crystal Pd(100) and the Ir(100) surfaces using the periodic DFT calculations. (C) 2016 Elsevier B.V. All rights reserved.
|Item Type:||Journal Article|
|Additional Information:||Copy right for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS|
|Department/Centre:||Division of Chemical Sciences > Inorganic & Physical Chemistry
Division of Mechanical Sciences > Aerospace Engineering (Formerly, Aeronautical Engineering)
|Date Deposited:||28 Oct 2016 07:06|
|Last Modified:||28 Oct 2016 07:06|
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