Atmospheric chemical behaviors of ( CF 3 ) 2 CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime

(CF 3 ) 2 CFCN with excellent insulation performance has been proposed to replace the traditional SF 6 as a new insulating medium in power equipment. In the present study, the molecular structure and radiative efficiency (RE) of (CF 3 ) 2 CFCN are calculated and compared with SF 6 based on density‐functional theory (DFT) calculation. The decomposition of pure (CF 3 ) 2 CFCN and the basic interactions between (CF 3 ) 2 CFCN and hydroxyl radical in the constructed co‐crystal of (CF 3 ) 2 CFCN‐H 2 O have been simulated by applying Monte‐Carlo calculation and Car–Parrinello molecular dynamics method, in order to obtain reasonable and full‐scale atmospheric dissociation processes. Then the detailed decomposition pathways are learned with DFT method of M06‐2X. The rate constants of different pathways are further applied for calculating the atmosphere lifetime of (CF 3 ) 2 CFCN, to evaluate the possibility of applying it as an alternative gas of SF 6 in power equipment. All the atmospheric chemical behaviors are determined by electronic structure and reflected by the decomposition pathways of (CF 3 ) 2 CFCN with interacting with hydroxyl radicals. Rather than traditional hypothesizing reaction models given by the chemical intuitions, this study provides a new view angle to understand the dissociation pathways based on first‐principle molecular dynamic method, and to evaluate the atmospheric chemical behaviors of other protective gas of power equipment.