Novel Imidazolium-Based Ionic Liquid/Mordenite composites for H2S capture. An ONIOM-DFT study

Rodolfo Izquierdo (1), Nestor Cubillán (2), and Rafael Zadorosny (1)

(1) Universidade Estadual Paulista (UNESP), Faculdade de Engenharia, Departamento de Física e Química, Avenida Brasil, 56 – Centro, Zip Code 15385-000, Ilha Solteira – SP, Brazil.

(2) Programa de Química, Facultad de Ciencias Básicas, Universidad del Atlántico, Barranquilla, Colombia.



H2S constitutes the most undesired by-product and poses a significant challenge in the natural gas extraction industry. Today, the development of new materials for the selective capture of H2S is a hot topic in different research groups. Hence, We focused on the formation mechanism of novel composites (i.e., [M]-MOR) combining protonic mordenite (H-MOR) with various ionic liquids (i.e., [M]Cl): 1,3-dimethyl-imidazolium chloride [MMIm]Cl, 1-ethyl-3-methyl-imidazolium chloride [EMIm]Cl; 1-methyl-3-propyl-imidazolium chloride [PMIm]Cl; 1-butyl-3-methyl-imidazolium chloride [BMIm]Cl, 1-(2-hydroxyethyl)-3-methyl-imidazolium chloride [HEMIm]Cl, 1,3-dimethyl-1,3,2-diazasilolium chloride [MMSiN]Cl, and 1,3-dimethyl-1,3-diphospholium chloride [MMPP]Cl. At ONION-DFT level, the interaction of these [M]-MOR composites with pollutant gases has afterwards been evaluated. Among the studied composites, [HEMIm]-MOR present electronic and steric conditions for potential applications in the capture and storage of H2S.

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  • Hello Rodolfo, nice work! Let´s hope for more visualizations!

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