Selective Adsorption Mechanism of Borderline Acid Metals by Hard Base‐Functionalized UiO‐66: A Combined Experimental and DFT Study
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.
Authors
- Shuiping Yu (ORCID: https://orcid.org/0000-0003-1362-5475)
- Mingliang Sun (ORCID: https://orcid.org/0000-0002-6245-3844)
- Haitao Xu (ORCID: https://orcid.org/0000-0001-7827-3664)
- Lingling Liu
- Meng Xi
- Wei Liu (ORCID: https://orcid.org/0000-0002-6119-3892)
- Lin Ding (ORCID: https://orcid.org/0009-0004-2478-6359)
- Yu Luo
- Rongqi Chen
Institutions
- Ocean University of China (CN)
- Beihang University (CN)
- Nanchang Hangkong University (CN)
Publication Details
- Journal
- Chemistry - An Asian Journal
- Published
- 2026-05-01
- DOI
- https://doi.org/10.1002/asia.70759
- Primary Topic
- Metal-Organic Frameworks: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- Natural Science Foundation of Jiangxi Province
- National Key Research and Development Program of China