• • Optimal composite absorbent (BDO 35%, triethylene glycol 10%, sodium citrate 5%) achieves an acetone absorption capacity of 51.97 g·kg−1, 2.39× higher than pure water (21.77 g·kg−1), significantly improving absorption efficiency and economic viability for industrial VOC treatment.
• • DFT and AIM analyses confirm that BDO forms the strongest hydrogen bonds with acetone, exhibiting the shortest bond length and highest electron density, which mechanistically explains its superior absorption performance and guides rational absorbent design.
• • In treating a 100 kmol·h−1 feed gas with 2 mol% acetone, the composite absorbent reduces absorbent consumption by 36.2% compared to pure water, directly lowering material costs and waste generation in large-scale operations.
• • Regeneration simulations targeting 99% acetone recovery show a 41.15% reduction in total energy consumption relative to pure water, demonstrating substantial operational cost savings and enhanced sustainability for industrial implementation.