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Theoretical Investigation on Local Structure Distortion of V4+-Doped DUT-5(Al) via EPR Parameter Calculation
Yun-Chao Zhu1, Chang-Chun Ding1, De-Chuan Sun1
1School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu, China.
Magnetic Resonance in Chemistry : MRC
|June 3, 2026
Summary
This study models electron paramagnetic resonance (EPR) for V4+ in DUT-5(Al) to reveal structural distortions. Findings clarify V4+ doping mechanisms in metal-organic frameworks (MOFs).
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Understanding transition metal ion doping in metal-organic frameworks (MOFs) is crucial for material design.
- Electron Paramagnetic Resonance (EPR) spectroscopy is a powerful tool for probing the local environment of paramagnetic species.
Purpose of the Study:
- To establish a theoretical model for EPR parameters of V4+ in DUT-5(Al) to understand doping-induced structural changes.
- To analyze the local structural distortion of [VO6] clusters and the electronic state regulation mechanism.
Main Methods:
- Development of a theoretical calculation model for EPR parameters of V4+ (3d1 configuration) in orthorhombically compressed octahedrons.
- Verification of the model by fitting with experimental data.
- Systematic analysis of local structural distortion, electronic state regulation, and EPR components.
Main Results:
- The [VO6] units exhibit an orthorhombically distorted octahedral structure due to Jahn-Teller distortion.
- Axial compression parameter (ρ) ranges from 5.6% to 6.4%, and in-plane bond-length variation rate (τ) spans 6.0% to 6.8%.
- The theoretical model successfully explains the EPR phenomena of V4+-doped DUT-5(Al).
Conclusions:
- The study provides a theoretical framework for understanding V4+ doping mechanisms in MOFs.
- The findings offer insights into the local structure and electronic properties of V4+-doped DUT-5(Al).
- This work guides the rational design and performance optimization of transition metal-doped MOF materials.
Keywords:
DUT‐5(Al)V4+‐dopedelectron paramagnetic resonance (EPR)local structural distortionmetal–organic frameworks (MOFs)More Related Videos
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