Separation of Volatile Organic Compounds in TAMOF-1

Abstract

Separation of volatile organic compounds is one of the most studied processes in industry. TAMOF-1 is a homochiral metal−organic framework with a crystalline network of interconnected ≈1 nm channels and has high thermal and chemical stability. Thanks to these features, it can resolve racemic mixtures of chiral drugs as a chiral stationary phase in chromatography. Interestingly, the particular shape and size of its channels, along with the presence of metallic centers and functional groups, allow establishing weak but significant interactions with guest molecules. This opens interesting possibilities not only to resolve racemates but also to separate other organic mixtures, such as saturated/ unsaturated and/or linear/branched molecules. In search of these applications, we have studied the separation of volatile organic compounds in TAMOF-1. Monte Carlo simulations in the grand-canonical ensemble have been carried out to evaluate the separation of the selected molecules. Our results predict that TAMOF-1 is able to separate xylene isomers, hexane isomers, and benzene−cyclohexane mixtures. Experimental breakthrough analysis in the gas phase and also in the liquid phase confirms these predictions. Beds of TAMOF-1 are able to recognize the substitution in xylenes and the branching in hexanes, yielding excellent separation and reproducibility, thanks to the chemical and mechanical features of this material.

Hierarchical Computational Screening of Quantum Metal–Organic Framework Database to Identify Metal–Organic Frameworks for Volatile Organic-Compound Capture from Air

“…GCMC simulations were used to determine the adsorption sites of the VOCs benzene (C 6 H 6 ) and toluene (C 6 H 5 CH 3 ) in a MOF decorated with acidic and basic groups . González-Galán et al combined GCMC simulations with breakthrough experiments to investigate the performance of TAMOF-1 for various VOC separations and also reported o -xylene/ m -xylene selectivities of up to ∼2.5 at 393 K and benzene/cyclohexane selectivity of up to 8 at 298 K.…”

Fabrication and Characterization of Sulfonated Carbon Materials and Chitosan-Derived Functioned Carbon via Schiff’s Base Process for Separation Purposes

“…Light hydrocarbons are primary energy sources and raw materials for the production of some industrially essential chemicals, which mainly originate from the processing of petrochemicals or natural gas [47]. Separating the components of different hydrocarbons to meet various industrial needs is a crucial issue in chemical production [48,49].…”

Highly Efficient Separation of C8 Aromatic Isomers by Rationally Designed Nonaromatic Metal–Organic Frameworks

“…C8 aromatic compounds are essential raw materials for the synthesis of a wide range of fibers, plastics, and textiles, , with the worldwide production exceeding 40 million metric tons per year. , Among them, ortho-xylene (OX), meta-xylene (MX), and para-xylene (PX) are predominantly used in the production of phthalic anhydride, isophthalic acid, and terephthalic acid, respectively, while ethylbenzene (EB) is the feedstock for the synthesis of styrene. − As these isomers are produced as a multicomponent mixture by the catalytic reformation of crude oil, the follow-up separation is indispensable for their downstream applications. , In comparison with traditional extractive distillation and fraction crystallization, adsorption separation offers less energy-extensive processes by circumventing phase changes during the separation process. − However, the similar molecular size and properties of C8 aromatics (Table S1) make it a great challenge to rationally design the adsorbents that can distinguish the subtle difference between C8 isomers to achieve highly efficient and selective separations. − …”