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Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation

Zhao Ying (School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, P.R. China)
Xing Xiaoling (Xi’an Modern Chemistry Research Institute, Xi’an, P.R. China)
Zhao Shengxiang (Xi’an Modern Chemistry Research Institute, Xi’an, P.R. China)
Ju Xuehai (School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, P.R. China)

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.

Keywords: TKX-50, adsorption, transient states, activation energy, charge transfer