Thiophene Separation with Silver-Doped Cu-BTC Metal–Organic Framework for Deep Desulfurization

Abstract

Molecular simulations using grand-canonical ensemble Monte Carlo (GCMC) and first-principles calculations were performed to study the silver doped copper(II) benzene-1,3,5-tricarboxylate (Cu-BTC) metal organic framework (MOF) for deep desulfurization. The density function theory (DFT) calculations were conducted to quantify the binding energies of silver dopant with Cu-BTC as well as adsorbates. The computed DFT potentials were taken to parametrize the classical host–guest force fields for GCMC simulations with high accuracy. Adsorption isotherms of thiophene and toluene in isooctane solutions were experimentally measured using pure Cu-BTC samples for the validation of molecular modeling. The simulation results show that the doping of silver leads to significant increase of adsorption uptakes for all components (thiophene, toluene, and isooctane), agreeing with the results of calculated adsorption enthalpies in Ag-Cu-BTC. Simulation snapshots reveal that thiophene is preferentially accommodated in the sma...