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Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation

Ye, Cai-Chao and An, Qi and Xu, Si-Yu and Ju, Xue-Hai (2017) Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation. Surface and Interface Analysis, 49 (5). pp. 441-449. ISSN 0142-2421. doi:10.1002/sia.6177.

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The adsorption and decomposition of HMX and CL-20 molecules on the Al(111) surface were investigated by the generalized gradient approximation of density functional theory. The calculations employed a supercell (6 × 6 × 3) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between HMX (or CL-20) molecule and Al atoms induce the breaking of N-O and N-N bonds in nitro group. Subsequently, the dissociated oxygen atoms, NO2 groups, and radical fragments of HMX or CL-20 oxidize the Al surface. The largest adsorption energy is −1792.7 kJ/mol in B1, where CL-20 decomposes into four O atoms and a CL-20 fragment. With the number of the radical species in adsorption configurations increases, the corresponding adsorption energy increases greatly. We also investigated the decomposition mechanism of HMX and CL-20 molecules on the Al(111) surface. The activation energies (E_a) for the dissociations A2, A3, B1, and B6 are 31.2, 47.9, 75.5, and 75.9 kJ/mol, respectively. Although CL-20 is more sensitive than HMX in its gaseous state, the E_a of CL-20 is higher than that of HMX when they adsorb and decompose on the Al(111) surface, which indicates that the HMX is even easier to decompose on Al(111) surface as compared with CL-20.

Item Type:Article
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URLURL TypeDescription
Ye, Cai-Chao0000-0002-9197-8922
An, Qi0000-0003-4838-6232
Additional Information:© 2016 John Wiley & Sons, Ltd. Issue online: 5 April 2017; Version of record online: 29 September 2016; Manuscript Accepted: 6 September 2016; Manuscript Revised: 14 August 2016; Manuscript Received: 26 March 2016. Funded by: Innovation Project. Grant Number: CXZZ13_0213; Guangdong Key Laboratory. Grant Number: 2011A060901010.
Funding AgencyGrant Number
Innovation Project for Postgraduates in Universities of Jiangsu ProvinceCXZZ13_0213
Guangdong Key Laboratory2011A060901010
Subject Keywords:HMX and CL-20; adsorption and dissociation; Al(111) surface; density functional theory
Issue or Number:5
Record Number:CaltechAUTHORS:20170410-154117263
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Official Citation:Ye, C.-C., An, Q., Xu, S.-Y., and Ju, X.-H. (2017) Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation. Surf. Interface Anal., 49: 441–449. doi: 10.1002/sia.6177
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76487
Deposited By: Tony Diaz
Deposited On:10 Apr 2017 22:55
Last Modified:15 Nov 2021 17:00

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