| 论文简介 |
The adsorption and decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane) molecule on the
MgH 2 (1 1 0) crystal surface were investigated by employing the First Principles computation. With the N-NO 2
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 MgH 2 (1 1 0) surface. The adsorption energy, density of
states and charge transfer of MgH 2 (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 che-
mically adsorbed on MgH 2 (1 1 0) surface in most cases. The charge analysis shows strong charge transfer be-
tween magnesium and oxygen, nitrogen atoms. 8 paths that HMX adsorbs and decomposes on MgH 2 (1 1 0)
surface were determined. |
(创新港)
