Periodic DFT study of adsorption of nitroamine molecule on 伪-Al₂O₃(0 0 1) surface

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• 作者：Su-Qin Zhou^a ; ^b ; Xue-Hai Ju^a ; ^{xhju@mail.njust.edu.cn} ; Feng-Qi Zhao^c ; Si-Yu Xu^c
• 关键词：NH2NO2 ; Al2O3(0&#xA0 ; 0&#xA0 ; 1) ; Adsorption ; Density functional theory
• 刊名：Applied Surface Science
• 出版年：2012
• 期刊代码：6_01694332
• 类别：ms
• 出版时间：15 July, 2012
• 卷：258
• 期：19
• 页码：7334-7342
• 文件大小：1413 K

摘要

The adsorption of NH₂NO₂ molecule on the Al₂O₃(0 0 1) surface were investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employ a supercell model represented with 2 脳 2 of periodic boundary conditions. The strong attractive forces between NH₂NO₂ molecule and Al₂O₃ induce obvious change of the NH₂NO₂ and Al₂O₃ structure. Although the NH₂NO₂ molecule does not decompose, AlO bonds partially decompose and some OO bonds form, whose bond lengths are intervenient between OO double bond length and OO single bond length. The largest adsorption energy is 鈭?53.8 kcal mol^鈭?. By the adsorption energy and the change with structure of NH₂NO₂ and Al₂O₃, it can be concluded that aluminized explosive of NH₂NO₂ keeps high reactivity even if the aluminum is oxidized to form a film of the alumina. This finding can make clear the activated aluminum as a stored energy source for propellants and the good performance of aluminized explosives. The energies of DOS for N and O atoms of the NH₂NO₂ molecule match with those of Al atoms, and AlO or AlN bond forms easily at the corresponding energies range. The DOS projections on the N, O and Al atoms occur with obvious shift of peaks, which infers energy bands become broad and the interactions of chemical bonds are strengthened.