A novel approach for determining the accurate debromination time in the ball-milling process of nonmetallic particles from waste printed circuit boards by computation

Ball-milling technology is adopted for the debromination of nonmetallic particles of waste printed circuit boards. During the ball-milling process, too short ball-milling time causes insufficient debromination. Excessive ball-milling leads to the waste of resources and the destruction of the main structure of nonmetallic particles resin, unfavorable for the secondary utilization. However, how to determine debromination time of nonmetallic particles in ball-milling process has not been detailed studied. In this study, the ball-milling energy was coupled with the degradation energy of pentabromodiphenyl ether molecule to compute the time for each chemical bond to break. The ball-milling model was used to accurately compute effective mechanical ball-milling energy (1.234 × 10^-3 J) generated by a single collision. The average bond energies of C‒O bond, C‒Br bond and C‒H bond (261.24, 302.05 and 489.50 kJ/mol) were analyzed by density functional theory. Under the conditions of 220 r/min and 1.2 g nonmetallic particles and NZVI (4:1). The C‒O bond, C‒Br bond, and C‒H bond fractured completely in turn at 2.25 h, 7.23 h (optimal debromination time), and 11.72 h. Based on the analysis of debromination pathways, it inferred that H₂O, HBr, CH₃Br, CH₄, FeBr₂, and graphite were generated. This paper develops a novel idea of the schedule of debromination time of nonmetallic particles, contributing to the directional removal of organic pollutants by ball-milling.