西安交通大学教师主页管理系统杨福胜 Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 molecules on MgH2(110) Surface by First Principles Home

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

Release Time:2025-04-30

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

Summary:: 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 MgH 2 (110)
crystal surface were investigated by employing the First-Principles. In total, 18 adsorption
configurations for CL-20/MgH 2 (110) and 12 adsorption configurations for FOX-7/MgH 2 (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 MgH 2 (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 MgH 2
could be attributed to the strong charge transfer between Mg atoms in the first layer of MgH 2 (110)
surface and oxygen as well as nitrogen atoms in the nitro-group of CL-20 or FOX-7 molecules.

Co-author:: Zhang Yang, Zhao Fengqi, Xu Siyu, Yang Fusheng*, Yao Ergang, Ren Xiaobing