Adsorption and Decomposition of HMX and CL-20 on Al(111) Surface by DFT Investigation
The adsorption and decomposition of HMX and CL-20 molecule on the Al(111) surface were investigated by the generalized gradient approximation(GGA)of density functional theory(DFT).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 N-O and N-N bonds breaking of the nitro groups.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 (Ea) 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 Ea 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 to CL-20.
HMX and CL-20 adsorption and dissociation Al(111) surface density functional theory
Caichao Ye Xuehai Ju
School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China
国内会议
昆明
英文
1-6
2014-05-24（万方平台首次上网日期，不代表论文的发表时间）