Density functional calculations of the adsorption and decomposition of RDX-AP on Al (1 1 1) surface

Publication date: 1 November 2019Source: Computational and Theoretical Chemistry, Volume 1167Author(s): Yubing Liu, Shuhai Zhang, Ruijun Gou, Que Huang, Zhibao Jiang, Minghua Chen, Hongfei GaoAbstractThe adsorption and decomposition mechanisms of RDX-AP on Al (1 1 1) surface (ternary system) were investigated by using the first-principles calculations. After adsorption on Al (1 1 1) surface, RDXAP underwent decomposition accompanying with rupture of NNO2, NN, ClO bonds and formation of new AlN, AlO bonds. Adsorption energy increased with the number of new bonds. There was a strong charge exchange between the RDX/AP and Al surface, suggesting it belonged to chemical adsorption. In addition, reaction energy barrier of decomposition of ternary system was higher than that of binary system, and the former released more energy than the latter one. These results suggest that the ternary system was more stable than the binary system and the former could release more energy once it decomposed. The results are helpful for understanding the decomposition mechanism of composite solid propellant with multiple components at an atomistic scale.Graphical abstract

Source: Computational and Theoretical Chemistry - October 1, 2019 Category: Chemistry Source Type: research