Rare-earth-based metal–organic frameworks with improved visible-light-harvesting properties: a quantum chemistry study

Yoan Hidalgo-Rosa, Mario Saavedra-Torres, Bryan D. Koivisto, Manuel A. Treto-Suárez, Dayán Páez-Hernández, Ximena Zarate, Eduardo Schott

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


This report proves that improving the visible-light-harvesting properties in rare-earth-based metal–organic frameworks (RE-MOFs) (labelled as RE–UiO-66, UiO = University of Oslo MOFs), with the aim of performing as potential visible-light-driven photocatalysts, is achievable. Thus, the design of MOFs with specific applications, especially those involving sunlight and material interactions, represents a growing field, which has been addressed in the herein work using quantum mechanical tools. We achieved to relate the light absorption properties with the structure in systems Y–UiO-66, Sc–UiO-66 and La–UiO-66, by evaluating the inclusion of well-known electron donor substituents in the structure of the 1,4-benzenedicarboxylate (BDC) linker (i.e. BDC-R, R: –CH3, –OH, –SH and –NH2). The electronic structure and optical properties of Y–UiO-66 were rigorously investigated using computational techniques combining molecular and periodic density functional theory (DFT) calculations. As a remarkable result, it was shown that including the groups –SH or –NH2 in the BDC linker, induced a shift in the absorption bands to the visible region (≥ 400 nm). Hence, a group of new RE-MOFs materials with optimal structural and photocatalytic properties is proposed. This could encourage researchers to prepare these new materials to be tested in photocatalysis, such as cleaving the C–H bond, water splitting or photocatalytic degradation of organic contaminants. Graphical abstract: [Figure not available: see fulltext.].

Original languageEnglish
Pages (from-to)8862-8877
Number of pages16
JournalJournal of Materials Science
Issue number21
Publication statusPublished - Jun 2023

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Science (miscellaneous)
  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering
  • Polymers and Plastics


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