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A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface

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Abstract

The adsorption and dissociation mechanism of NH2NO2 on the Mg surface have been investigated by the generalized gradient approximation of density functional theory. Calculations employ a supercell (3 × 3 × 3) slab model and three-dimensional periodic boundary conditions. The strong attractive force between oxygen and Mg atoms induces the N–O bond of the NH2NO2 to decompose. The dissociated oxygen atoms and radical fragment of NH2NO2 oxidize readily Mg atoms. The largest adsorption energy is −860.5 kJ/mol. The largest charge transfer is 3.76 e from surface Mg atoms to fragments of NH2NO2. The energy barriers of N–O bond dissociation are in a range of 11.6–36.5 kJ/mol. The adsorption energy of NH2NO2 on the Mg surface compensates the energy needed for the N–O bond dissociation.

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Acknowledgments

The authors gratefully acknowledge the funding provided by the Science and Technology on Combustion and Explosion Laboratory (Grant No. 9140C3501021101) and the Key Laboratory for Attapulgite Science and Applied Technology of Jiangsu Province. S.-Q. Zhou thanks the Research Support of Huaiyin Institute of Technology (Grant No. HGA1008).

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Authors and Affiliations

  1. School of Life Science and Chemical Engineering, Huaiyin Institute of Technology, Key Laboratory for Attapulgite Science and Applied Technology of Jiangsu Province, Huaian, 223003, People’s Republic of China

    Su-Qin Zhou & Deng-Hao Li

  2. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People’s Republic of China

    Su-Qin Zhou & Xue-Hai Ju

  3. Laboratory of Science and Technology on Combustion and Explosion, Xi’an Modern Chemistry Research Institute, Xi’an, 710065, People’s Republic of China

    Feng-Qi Zhao

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  1. Su-Qin Zhou
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  2. Deng-Hao Li
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  3. Feng-Qi Zhao
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  4. Xue-Hai Ju
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Correspondence to Su-Qin Zhou or Xue-Hai Ju.

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Zhou, SQ., Li, DH., Zhao, FQ. et al. A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface. Struct Chem 25, 409–417 (2014). https://doi.org/10.1007/s11224-013-0298-x

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  • DOI: https://doi.org/10.1007/s11224-013-0298-x

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