Interaction of imidazolium cations-based ionic liquids with mordenite. An ONIOM-DFT study

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  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Solids and Surfaces
  • Keywords: ONIOM-DFT; ionic-liquids; imidazolium cations; mordenite;

Authors:

  • 1 Grupo de Química Teórica / Instituto de Química / UFRGS
  • 2 Universidade Federal do Rio Grande do Sul
  • 3 Laboratory of Molecular Catalysis / Institute of Chemistry / Universidade Federal do Rio Grande do Sul

Interaction of imidazolium cations-based ionic liquids with mordenite. An ONIOM-DFT study

Rodolfo Enrique Izquierdo Soto

Grupo de Química Teórica / Instituto de Química / UFRGS

Abstract

• A theoretical study of the imidazolium cation-based ionic liquids interaction with protic mordenites (H-MOR) was developed.
• Based on the ion exchange model of protons (H+) by imidazolium cations ([Im]+), the penetration of the imidazolium cations inside H-MOR was thermodynamically feasible.
• The adsorption energies (ΔEads) of H2, CO2 and H2S on the [Im]-MOR materials are in the range of van der Waals non-covalent interactions.
• The isolobal replacement of N (or C2) atoms by P (or Si) atoms in the [Im]-MOR materials produces ΔEads of H2, CO2 and H2S in the range of chemical adsorption.

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Author

Rodolfo Enrique Izquierdo Soto

Bom dia, obrigado por sua observação. Agradeço seu interesse, Configuramos um ciclo termodinâmico teórico partindo da hipótese de troca iônica de H+ por cátions de líquidos iônicos. Nosso interesse é quantificar a magnitude e a natureza dessa interação, dentro e fora do poro da zeólita, ou seja, detalhar o papel do confinamento da zeólita. Ciclos termodinâmicos experimentais com zeólitas "are a challenge". Tentamos enfatizar a aplicação, pois temos alguns resultados experimentais em andamento.

Grato, Rodolfo