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May 6, 2026Chemistry - An Asian Journal0 citations

Selective Adsorption Mechanism of Borderline Acid Metals by Hard Base‐Functionalized UiO‐66: A Combined Experimental and DFT Study

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SYShuiping YuMXMeng XiYLYu Luo

Key Points

  • This research explores the selective adsorption of borderline acid metals using functionalized MOFs.
  • Combined experimental techniques and DFT calculations were employed.
  • XPS was used to investigate metal ion coordination with functional groups.
  • DFT calculated adsorption energy and electronic structure changes.
  • Improved selectivity observed for Ni(II) with functionalized UiO-66.
  • Introduction of -COOH groups enhanced adsorption rate per functional group.
  • Findings provide insights into structure-activity relationship for MOF-based adsorbents.

Abstract

is exceptionally selective for Ni(II). The mechanism, elucidated through XPS and DFT calculations (ESP, DOS, and adsorption energy), verifies coordination between metal ions and the N/O atoms of hard base groups. Additionally, the introduction of -COOH groups through para-functionalization improves the adsorption rate and selectivity per functional group by modulating the electronic structure. This study provides fundamental insights into the structure-activity relationship, aiding in the design of highly selective MOF-based adsorbents.

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Cite This Study

Yu et al. (2026) studied this question.

synapsesocial.com/papers/69fa8eca04f884e66b531211https://doi.org/10.1002/asia.70759
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