IONIC LIQUID INDUCED STRUCTURAL TRANSFORMATION IN A COPPER-BASED MOF SYNTHESIS: EXPERIMENTAL AND DFT STUDY

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Lecture
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Abstract

This work investigates the synthesis and computational characterization of a copper-based metal–organic framework (Cu-BDC-2) obtained by ionothermal synthesis using an ionic liquid as a template. Experimental and theoretical approaches (DFT+U and GFN1-xTB) were employed to evaluate its structural properties and CO₂ interactions, highlighting the influence of the ionic liquid on framework formation, surface properties, and adsorption behavior.

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Institutions
  • 1 Fluminense Federal University
  • 2 Brazilian Center for Research in Physics
  • 3 Universidade Federal Fluminense
  • 4 Universidade Federal do Rio de Janeiro - UFRJ
  • 5 Universidade Federal de Juiz de Fora
Track
  • Lecture
Keywords
metal-organic framework
ionic liquid
CO2 capture