Theoretical investigation of C1–C4 hydrocarbons adsorption and separation in a porous metallocavitand
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Date
2022-11
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Abstract
The purification of light hydrocarbons is one of the most important chemical processes globally which
consumes substantial energy. Porous materials are likely to improve the efficiency of the separation
process by acting as regenerable solid adsorbents. To investigate such translational systems, the
underlying mechanism of adsorption in the porous materials must be taken into account. Herein we
report the adsorption and selective separation of C1–C4 hydrocarbons in the coinage metal-basedmacrocyclic metallocavitand Pillarplex, which exhibits excellent performance in the adsorption of CH4 at
the ambient conditions with a binding energy of −17.9 kcal mol−1. In addition, the endohedral adsorption
of C2–C4 hydrocarbon is impressive. The CH4,C2H4,C3H4, and 1,3-butadiene have potential uptake of
2.57, 4.26, 3.60, and 2.95 mmol g−1, respectively at ambient conditions are highest from their respective
isomers. Selective separation of C1–C4 hydrocarbons is studied using ideal adsorption solution theory
demonstrating its potential for one-step purification of C1–C3 hydrocarbons.