Adsorption and decomposition properties of HMX on MgH₂(1 1 0) surface: A first Principles study

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.