Metal-Organic frameworks with two different metal centers for thiophene adsorption: Synthesis, characterization and mechanism analysis.

• We found that IZE-1 has excellent selectivity for thiophene adsorption at low thiophene concentrations (1 ppm thiophene). • We found that IZE-1 has a high thiophene adsorption capacity (up to 9.3 mg S/g MOF at 70 °C), superior to that of Cu-BTC. • We used first-principles calculations to find that the physical-chemical adsorption mechanism between the transition metal center Zn in MOFs and thiophene was enhanced, significantly increasing van der Waals adsorption. Thiophene, widely found in fossil fuels, not only corrodes equipment but also causes great harm to the environment after combustion. Adsorptive desulfurization can deeply desulfurize fuels with low sulfur content and shows great development prospect. We experimentally studied the adsorption of thiophene and benzene in Cu-BTC and two types of IZE metal-organic frameworks (MOFs). By changing the temperature and concentration conditions, we compared the separation performance of MOFs with different metal centers. We found IZE-1 to have excellent s high thiophene adsorption capacity selectivity for thiophene adsorption at low thiophene concentration and (-up to 9.3 mg S/g MOF at 70 °C), superior to that of Cu-BTC. We performed first-principles calculations and elucidated the mechanism of thiophene adsorption by analyzing the electronic structure of MOFs. The molecular dynamics simulation further explains the high selectivity of thiophene adsorption and the adsorption process. This study demonstrates the potential for MOFs to be used in thiophene adsorption, particularly at high thiophene concentrations. [Display omitted] [ABSTRACT FROM AUTHOR]