Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH₂(110) Surface by First-Principles

• Main Authors: Zhang Yang, Zhao Fengqi, Xu Siyu, Yang Fusheng, Yao Ergang, Ren Xiaobing, Wu Zhen, Zhang Zaoxiao
• Format: Article
• Language: English
• Published: MDPI AG 2020-06-01
• Series: Molecules
• Subjects: CL-20; FOX-7; MgH₂; First-Principles; energetic molecule
• Online Access: https://www.mdpi.com/1420-3049/25/12/2726

Metal hydrides are regarded as promising hydrogen-supplying fuel for energetic materials while CL-20 (Hexanitrohexaazaisowurtzitane) and FOX-7 (1,1-Diamino-2,2-dinitroethylene) are typical principal components commonly used in energetic materials. Hence, it is interesting to explore the interactions between them for development of new energetic systems. In this paper, the adsorption and decomposition of CL-20 or FOX-7 molecules on the MgH₂ (110) crystal surface were investigated by employing the First-Principles. In total, 18 adsorption configurations for CL-20/MgH₂ (110) and 12 adsorption configurations for FOX-7/MgH₂ (110) were considered. The geometric parameters for the configurations, adsorption energies, charge transfer, density of states, and decomposition mechanism were obtained and analyzed. In most of the configurations, chemical adsorption will occur. Moreover, the orientation of the nitro-group in CL-20 or FOX-7 with regard to the MgH₂ (110) surface plays an important role on whether and how the energetic molecule decomposes. The adsorption and decomposition of CL-20 or FOX-7 on MgH₂ could be attributed to the strong charge transfer between Mg atoms in the first layer of MgH₂ (110) surface and oxygen as well as nitrogen atoms in the nitro-group of CL-20 or FOX-7 molecules.