Adsorption behavior of multicomponent volatile organic compounds on a citric acid residue waste-based activated carbon: Experiment and molecular simulation

[Display omitted] •Mixture of acetaldehyde, acetone and ethyl acetate were adsorbed in a CAR-AC.•Ethyl acetate could easiest adsorb on the defect surface in all of three VOCs.•Interaction energy between ethyl acetate and C surfaces was low to −13.41 kcal/mol.•CAR-AC exhibited a good adsorption/desorption performance for mixture VOCs.•This study realizes the recycle use of CAR and the clean production of citric acid. A considerable amount of volatile organic compounds (VOCs) is emitted, and a vast amount of citric acid residue (CAR) waste is simultaneously produced during citric acid production. Thus, a suitable method realizing the clean production of citric acid must be developed. This study investigated the adsorption of the multicomponent VOCs in a homemade CAR waste-based activated carbon (CAR-AC). A fixed-bed experimental setup was used to explore the adsorption and desorption of single- and multi-component VOCs. Surface adsorption and diffusion molecular models with different defects were built to study the underlying adsorption and diffusion mechanisms of multicomponent VOCs on CAR-AC. The adsorption amount of ethyl acetate in CAR-AC from multicomponent VOCs was 3.04 and 5.91 times higher than those of acetone and acetaldehyde, respectively, and the interaction energy between ethyl acetate and C surfaces was low at −13.41 kcal/mol. During desorption, the most weakly adsorbed acetaldehyde desorbed from the surface of CAR-AC first, followed by acetone and ethyl acetate. The regeneration efficiencies of acetaldehyde, acetone, and ethyl acetate reached 88.77, 85.55, and 91.46 %, respectively, after four adsorption/desorption cycles. We aimed to provide a new strategy to realize the recycle use of CAR and the clean production of citric acid.