Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation

Ben van de Voorde (1) , Markéta Hezinová (2) , Jeroen Lannoeye (1) , Annelies Vandekerkhove (1) , Bartosz Marszalek (3) , Barbara Gil (3) , Isabelle Beurroies (4) , Petr Nachtigall (2) , Dirk de Vos (1)

1 Centre for Surface Chemistry and Catalysis
2 UK - Univerzita Karlova [Praha, Česká republika] = Charles University [Prague, Czech Republic]
3 Jagiellonian Univ, Fac Chem
4 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie

By combining experimental adsorption isotherms, microcalorimetric data, infrared spectroscopy and quantum chemical calculations the adsorption behaviour of the CPO-27/MOF-74 series (Ni, Co, Mg, Cu, and Zn) in the desulfurization of fuels is evaluated. The results show a clear influence of the metal ion on the adsorption capacity and affinity for S-heterocyclic compounds, with CPO-27(Ni) being the best performing material both in terms of capacity and affinity. The microcalorimetric data and infrared spectroscopy confirm the high affinity of CPO-27(Ni) for thiophene and similar compounds, while the computational data reveal that the origin of this outstanding adsorption performance is the strong sulfur-metal interaction.

Mots clés: METAL-ORGANIC FRAMEWORKS; MICROPOROUS COORDINATION POLYMERS; SULFUR REMOVAL; LIQUID FUELS; DIESEL FUEL; CO2; SEPARATIONS; TEMPERATURE; DIFFRACTION; COMPOUND

Domaines: Matériaux

Ben van de Voorde, Markéta Hezinová, Jeroen Lannoeye, Annelies Vandekerkhove, Bartosz Marszalek, et al.. Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation. Physical Chemistry Chemical Physics, 2015, 17 (16), pp.10759 - 10766. ⟨10.1039/c5cp01063b⟩. ⟨hal-01417403⟩