Natural Honeycomb-like structure cork carbon with hierarchical Micro-Mesopores and N-containing functional groups for VOCs adsorption

[Display omitted] •High specific surface area porous carbon was obtained from waste cork.•NC900 had the highest N-containing functional group content and amino groups.•NC900 exhibited the best adsorption performance for acetone, benzene and toluene.•Multilayer adsorption promoted the adsorption in mesopores via GCMC calculations.•Amino had the strongest affinity for VOCs through DFT calculations. It can be said that most of the garbage were misplaced resources. And how to turn these resources into valuable products is extremely important. In this study, the cork wine stoppers were recovered and prepared into VOCs adsorption materials through ammonia activation. The prepared cork biomass carbon had abundant micropores and mesopores and rich N-containing functional groups, especially amino groups (3.6%). The obtained sample NC900 exhibited a good performance for the adsorption of acetone (1221 mg g−1 at 18 kPa), benzene (840 mg g−1 at 10 kPa) and toluene (720 mg g−1 at 3 kPa) at 25 °C. The adsorption effect of hierarchical porous carbon on VOCs under different pressures were calculated and analyzed through GCMC. Multilayer adsorption promoted the adsorption of VOCs molecules in mesopores under the high pressure. The promotion effects of nitrogen-containing functional groups (amino, pyrrolic, pyridine) based on adsorption energy calculations were evaluated via DFT. The amino functional groups obtained the strongest affinity for acetone (-0.64 eV), benzene (-0.66 eV) and toluene (-0.72 eV). This study achieved a guiding significance for the preparation of cork biomass carbon and its application in the VOCs adsorption.