Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation
The generalized gradient approximation (GGA) of density function theory (DFT) methods are employed to investigate the decomposition of TKX- -50 molecule on the Al(111) surface. The calculation employs an Al supercell slab model and periodic boundary conditions. Five kinds of adsorption configuration...
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Serbian Chemical Society
2020-01-01
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doaj-b685ffa513e245cfb72fcd80d3cb22292020-11-25T02:23:00ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51391820-74212020-01-0185565166010.2298/JSC190828127Z0352-51391900127ZDecomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculationZhao Ying0Xing Xiaoling1Zhao Shengxiang2Ju Xuehai3School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, P.R. ChinaXi’an Modern Chemistry Research Institute, Xi’an, P.R. ChinaXi’an Modern Chemistry Research Institute, Xi’an, P.R. ChinaSchool of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, P.R. ChinaThe generalized gradient approximation (GGA) of density function theory (DFT) methods are employed to investigate the decomposition of TKX- -50 molecule on the Al(111) surface. The calculation employs an Al supercell slab model and periodic boundary conditions. Five kinds of adsorption configurations for TKX-50 on Al surface are studied. The TKX-50 is adsorbed on Al surface to form the N–Al, O–Al and OH–Al bonds. The adsorption energies are in the range from –113.15 to –1334.40 kJ/mol. The activation energies of all configurations are in the range of 100.34–354.10 kJ/mol. The N1-N2 ruptures in V1 and N2-N3 ruptures in V2 takes place easily. The activation energies of these two bonds rupture (100.34 and 108.06 kJ/mol, respectively) are less than that of pure TKX-50 (161.58 and 215.99 kJ/mol). Al atoms promote the breaking of the tetrazole ring of TKX-50. The quantities of electron transfer from Al atoms to TKX-50 are in range of 1.42–4.90 e.http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51391900127Z.pdftkx-50adsorptiontransient statesactivation energycharge transfer |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Zhao Ying Xing Xiaoling Zhao Shengxiang Ju Xuehai |
spellingShingle |
Zhao Ying Xing Xiaoling Zhao Shengxiang Ju Xuehai Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation Journal of the Serbian Chemical Society tkx-50 adsorption transient states activation energy charge transfer |
author_facet |
Zhao Ying Xing Xiaoling Zhao Shengxiang Ju Xuehai |
author_sort |
Zhao Ying |
title |
Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation |
title_short |
Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation |
title_full |
Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation |
title_fullStr |
Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation |
title_full_unstemmed |
Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation |
title_sort |
decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on al(111) surface by periodic dft calculation |
publisher |
Serbian Chemical Society |
series |
Journal of the Serbian Chemical Society |
issn |
0352-5139 1820-7421 |
publishDate |
2020-01-01 |
description |
The generalized gradient approximation (GGA) of density function theory (DFT) methods are employed to investigate the decomposition of TKX- -50 molecule on the Al(111) surface. The calculation employs an Al supercell slab model and periodic boundary conditions. Five kinds of adsorption configurations for TKX-50 on Al surface are studied. The TKX-50 is adsorbed on Al surface to form the N–Al, O–Al and OH–Al bonds. The adsorption energies are in the range from –113.15 to –1334.40 kJ/mol. The activation energies of all configurations are in the range of 100.34–354.10 kJ/mol. The N1-N2 ruptures in V1 and N2-N3 ruptures in V2 takes place easily. The activation energies of these two bonds rupture (100.34 and 108.06 kJ/mol, respectively) are less than that of pure TKX-50 (161.58 and 215.99 kJ/mol). Al atoms promote the breaking of the tetrazole ring of TKX-50. The quantities of electron transfer from Al atoms to TKX-50 are in range of 1.42–4.90 e. |
topic |
tkx-50 adsorption transient states activation energy charge transfer |
url |
http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51391900127Z.pdf |
work_keys_str_mv |
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