Polybrominated diphenyl ethers (PBDEs) are a class of brominated flame retardants that are ubiquitous in the environment. The physical and chemical properties of PBDEs make them difficult to degrade, with the conventional remediation methods being relatively inefficient. In this study, the reactivity of zero valent zinc (ZVZ) toward 2,2’,4,4’-tetrabromodiphenyl ether (BDE-47) was evaluated under aqueous solution. First-order rate constants (k_obs) for BDE-47 disappearance increased with decreased pH, which is attributed to the dissolution of surface zinc oxides that promote the contact between the active site on zinc surface and BDE molecules. The k_obs of ten investigated PBDEs in ZVZ system are positively correlated with the energy of lowest unoccupied orbitals (E_LUMO) of PBDEs (R² = 0.902). The debromination pathways of BDE-47 in ZVZ system are: BDE-47→ BDE-28→ BDE-15→ BDE-3→ DE, which is the same to the debromination pathways of BDE-47 in zero valent iron (ZVI) in previous study. In addition, the singly occupied molecular orbitals (SOMOs) of the BDE anions can well reflect the actual debromination pathways of PBDEs by comparing the size of the C-Br antibonding characterized lobes. Our results suggest that the debromination of PBDEs by ZVZ is based on the electron transfer mechanism, and the SOMOs of BDE anions can be used to predict the debromination pathways of untested PBDEs.

多溴联苯醚（PBDEs）是一类在环境中普遍存在的溴化阻燃剂。PBDEs的物理和化学性质使其难以降解，而传统的修复方法效率相对较低。在这项研究中，在水溶液中评估了零价锌（ZVZ）对2,2'，4,4'-四溴二苯醚（BDE-47）的反应性。BDE-47消失的一级速率常数（k _obs）随着pH值的降低而增加，这归因于表面氧化锌的溶解，促进了锌表面活性位点与BDE分子之间的接触。该ķ _OBSZVZ系统中十个被研究的多溴二苯醚中，有十个与多溴二苯醚的最低未占用轨道能量（E _LUMO）成正相关（R ² = 0.902）。ZVZ系统中BDE-47的脱溴途径为：BDE-47→BDE-28→BDE-15→BDE-3→DE，与BDE-47在零价铁（ZVI）中的脱溴途径相同以前的研究。此外，BDE阴离子的单占据分子轨道（SOMO）可以通过比较C-Br抗键表征叶的大小很好地反映PBDE的实际脱溴途径。我们的结果表明，ZVZ对PBDEs的脱溴是基于电子转移机理，BDE阴离子的SOMO可用于预测未经测试的PBDEs的脱溴途径。