Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 11, Issue 37, Pages 34241-34250Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.9b10804
Keywords
activated carbons; functional groups; methanol/acetone adsorption; separation; GCMC; DFT
Funding
- National Natural Science Foundation of China [21878338]
- Key Research and Development Project of Hunan Province, China [2018SK2038]
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The capture and separation properties of surface-functionalized activated carbons (AC-Rs, R= -COOH, -OH, -NH2, and -SO3H) for the methanol-acetone mixture were investigated for the first time by grand canonical Monte Carlo simulation (GCMC) and density functional theory (DFT). The effects of surface functional groups and structural characteristics of AC-Rs on the adsorption and separation behaviors of methanol and acetone were clarified. The surface functional group with strong electron-donating or electron-accepting capacity (i.e., -NH2, -OH, and -SO3H) was a crucial factor for the methanol-acetone capture and separation performance at the lower pressure range, and the accessible surface area was found to be another determinative factor. AC-NH2 with the relatively large accessible surface area (4497 m(2)/g) exhibited an efficient capture performance for the single component (15.7 mol/kg for methanol and 6.7 mol/kg for acetone) and the highest methanol/acetone selectivity (similar to 23) at 0.02 kPa. At high pressures, the surface functionalization and available pore volume of AC-Rs played pivotal roles in the adsorptive separation process. This study provided mechanistic insights on how the surface functional groups affected the capture and separation properties of ACs, which would further provide a rational alternative strategy in the preparation and synthesis of ACs for the effective gas mixture separation.
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