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Research Article

Metal-center effect induced efficient charge transfer of metal-organic framework for strengthening Sb(V) capture performance

Deng You1,2,3Hui Shi2,3Mingming Peng2,3Liming Yang2,3Penghui Shao2,3Kai Yin1Haozhi Wang4Shenglian Luo1( )Xubiao Luo2,3( )
State Key Laboratory of Chemo/Biosensing and Chemometrics, Hunan University, Changsha 410082, China
Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang 330063, China
National-Local Joint Engineering Research Center of Heavy Metals Pollutants Control and Resource utilization, Nanchang Hangkong University, Nanchang 330063, China
Key Laboratory of Advanced Ceramics and Machining Technology (Ministry of Education), School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China
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Graphical Abstract

Metal-organic frameworks (MOFs) with different metal centers have been well-designed, and adsorbents constructed by La centers and 1,3-dicarboxymethyl-2-methyl benzimidazole (MGs) (La-MGs) obtain more edge adsorption sites and the optimal charge transfers (–0.9 e), which exhibits d-orbital electrons would alter local coordination environment of activity center and eventually enhance Sb(V) performance.


The adsorbents–adsorbates interaction is critical for resourcelization in heavy metal wastewater treatment. Nevertheless, it is still indistinct to depict the impact of metal center effect on heavy metals removal performance in metal-organic frameworks (MOFs)-based adsorbents. Herein, a series of MOFs with different metal centers of Mg(II), La(III), and Zr(IV) are rationally designed, and the effect of electronic structure on the Sb(V) removal performance is systematically investigated. The obtained La-MGs achieve Sb(V) adsorption capacity of 897.6 mg/g, which is about 1.2 and 4.5 times above average than those of Zr-MGs and Mg-MGs, respectively. On account of more edge adsorption sites achieve, the sites utilization efficiency of La-MGs (92.1%) is much better than Zr-MGs (75.0%) and Mg-MGs (20.4%). Furthermore, density functional theory (DFT) calculations reveal that La-MGs are more active than Mg-MGs and Zr-MGs, owing to the lower adsorption energy, higher charge transfer, and stronger bonding interaction, which will promote the Sb(V) removal performance. The experimental results in practical water indicate that La-MGs effectively capture antimony at low concentration, reaching drinking water standard in samples from Ganjiang River. This study opens an avenue for atomic-level insight into high-efficient absorbents design for water treatment from electronic structure-modification of active centers.

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12274_2022_4509_MOESM1_ESM.pdf (12.1 MB)
Nano Research
Pages 8516-8523
Cite this article:
You D, Shi H, Peng M, et al. Metal-center effect induced efficient charge transfer of metal-organic framework for strengthening Sb(V) capture performance. Nano Research, 2022, 15(9): 8516-8523.






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Received: 20 February 2022
Revised: 14 April 2022
Accepted: 08 May 2022
Published: 06 July 2022
© Tsinghua University Press 2022