LAUSR

Hydrogen transfer (HT) has been confirmed to possibly serve as a crucial step to initiate and control the decay of common energetic materials (EMs). Nevertheless, the case of currently thriving energetic ionic salts (EISs), as well as the difference in the HT influence on the properties and performances of common EMs and EISs, is poorly known. In this work, we carry out a comparative study of the HTs of dihydroxylammonium-5,5′-bistetrazole-1,1′-diolate (TKX-50) and β-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (β-HMX), as the candidates of EISs and common EMs, respectively, by means of ab initio molecular dynamics simulations and climbing image nudged elastic band calculations, as well as powder X-ray diffraction (PXRD) detections. As a result, the HT in TKX-50 is found to be significantly different from that in β-HMX in many respects. The HT in TKX-50 can occur reversibly between the adjacent cations and anions as an intermolecular reaction. The HT is in fact a proton transfer and is energetically preferred a...