The removal of trace boron impurities (BCl3) in chlorosilane represents a significant challenge in polysilicon production. In this study, we employed the high-temperature ammonia etching method to fabricate nitrogen-doped porous carbon (NPC) adsorbents derived from lignite. The as-prepared NPCs were tested and evaluated as potential adsorbents for efficient removal of BCl3. Furthermore, a systematic investigation was conducted to assess the impact of contact time, initial concentration, adsorbent dose, and temperature. It was found that the adsorbent (NPC900) obtained at 900 °C exhibited an excellent efficacy in removing BCl3 (R% = 98.9 %), with a residual concentration of BCl3 in the solution was 1.65 ppb, which met the industrial requirements. This can be primarily attributed to its porous structure and high pyridinic-N content. Furthermore, the adsorption of BCl3 on NPC900 was better followed by Pseudo-second order kinetic model and the Langmuir isotherm model. Thermodynamic studies showed that the adsorption process was spontaneous and exothermic. The interactions between BCl3 and different nitrogen forms was analysis through the utilizing density functional theory (DFT) calculation. The findings indicate that pyridinic-N exhibits a stronger interaction with BCl3 (Eads = −102.35 kJ/mol), primarily due to the easier electron transfer from the nitrogen atom on pyridinic-N to BCl3.
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