The adsorption and decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane) molecule on the MgH₂ (1 1 0) crystal surface were investigated by employing the First Principles computation. With the N-NO₂ bond of HMX molecule as a reference, 12 possible adsorption configurations were considered that are either perpendicular (V1 ~ V6) or parallel (P1 ~ P6) to the MgH₂ (1 1 0) surface. The adsorption energy, density of states and charge transfer of MgH₂(1 1 0)/HMX after adsorption were analyzed. The adsorption energies for all the 12 configurations are positive, suggesting exothermic and stable adsorption. The HMX molecules are chemically adsorbed on MgH₂(1 1 0) surface in most cases. The charge analysis shows strong charge transfer between magnesium and oxygen, nitrogen atoms. 8 paths that HMX adsorbs and decomposes on MgH₂(1 1 0) surface were determined.

利用“第一原理”计算方法研究了HMX（1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷）分子在MgH ₂（1 1 0）晶体表面的吸附和分解。与N-NO ₂ HMX分子的键为基准，12个可能的吸附构被认为是任一垂直（V1〜V6）或平行（P 1〜  P 6）到的MgH ₂（110）表面。分析了吸附后MgH ₂（1 1 0）/ HMX的吸附能，态密度和电荷转移。所有12种构型的吸附能均为正，表明放热和稳定的吸附。HMX分子化学吸附在MgH _2上在大多数情况下为（1 1 0）曲面。电荷分析表明，镁与氧，氮原子之间的电荷转移很强。确定了HMX在MgH ₂（1 1 0）表面吸附和分解的8条路径。