High-pressure-activated carbon tetrachloride decomposition

The pressure-induced molecular dissociation as one of the fundamental problems in physical sciences has aroused many theoretical and experimental studies. Here, using a newly developed particle swarm optimization algorithm, we investigate the high-pressure-induced molecular dissociation. The results show that the carbon tetrachloride (CCl₄) is unstable and dissociates into C₂Cl₆ and Cl₂ under approximately 120 GPa and more. The dissociation is confirmed by the lattice dynamic calculations and electronic structure of the Pa3 structure with pressure evolution. The dissociation pressure is far larger than that in the case of high temperature, indicating that the temperature effectively reduces the activation barrier of the dissociation reaction of CCl₄. This research improves the understanding of the dissociation reactions of CCl₄ and other halogen compounds under high pressures.