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.
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