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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Using 17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic
Anne Soleilhavoup1, Matthew R Hampson, Stewart J Clark
1Department of Chemistry, Durham University, South Road, Durham DH1 3LE, UK.
Magnetic Resonance in Chemistry : MRC
|December 25, 2007
Summary
Solid-state Oxygen-17 NMR (¹⁷O NMR) characterizes local environments and oxygen dynamics in zirconium tungstate and tungsten oxide. This technique, combined with diffraction and DFT calculations, provides detailed structural insights.
Area of Science:
- Solid-state NMR Spectroscopy
- Materials Science
- Inorganic Chemistry
Background:
- Nuclear Magnetic Resonance (NMR) is a powerful technique for probing local chemical environments and atomic dynamics.
- Oxygen-17 (¹⁷O) NMR specifically offers insights into the behavior of oxygen atoms within materials.
- Zirconium tungstate (ZrW₂O₈) and tungsten oxide (WO₃) are materials with complex structures and interesting oxygen dynamics.
Purpose of the Study:
- To illustrate the application of solid-state ¹⁷O NMR for characterizing local chemical environments.
- To investigate and review oxygen dynamics in the cubic phase of ZrW₂O₈ using NMR.
- To utilize first-principles calculations to correlate NMR parameters with structural features in WO₃.
Main Methods:
- Solid-state ¹⁷O Magic-Angle Spinning (MAS) NMR spectroscopy (1D and 2D experiments).
- X-ray and neutron diffraction for long-range structural information.
- First-principles density functional theory (DFT) calculations of NMR parameters.
Main Results:
- ¹⁷O NMR readily characterizes chemical environments in ZrW₂O₈.
- NMR experiments reveal oxygen dynamics in the cubic phase of ZrW₂O₈.
- DFT calculations establish clear correlations between ¹⁷O chemical shifts and structural distortions in WO₃.
- NMR sensitivity distinguishes between different structural models derived from diffraction data.
Conclusions:
- Solid-state ¹⁷O NMR is a sensitive probe of local structure and dynamics in inorganic materials.
- Combining NMR with diffraction and computational methods provides a comprehensive understanding of material properties.
- NMR can resolve subtle structural asymmetries, complementing diffraction studies.
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