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Wet to Dry Controls Lanthanide Scandate Synthesis
Emily P Greenstein1, Kenneth R Poeppelmeier2, Laurence D Marks1
1Department of Materials Science & Engineering, Northwestern University, Evanston, Illinois 60208, United States.
Inorganic Chemistry
|March 15, 2023
Summary
Researchers used density functional theory (DFT) to control water vapor for synthesizing pure lanthanide scandate nanoparticles (LnScO3). Optimal humidity varies by lanthanide, ensuring phase purity above 96 mol % for diverse perovskite nanoparticle research.
Area of Science:
- Materials Science
- Nanotechnology
- Computational Chemistry
Background:
- Lanthanide scandate nanoparticles (LnScO3) are crucial for advanced applications.
- Controlling secondary phase formation is essential for high-purity nanoparticle synthesis.
- Water vapor's role in nanoparticle formation requires precise understanding.
Purpose of the Study:
- To develop a method for synthesizing nearly phase-pure lanthanide scandate nanoparticles.
- To investigate the influence of water vapor on nanoparticle growth and phase purity.
- To utilize density functional theory (DFT) for predicting and controlling synthesis conditions.
Main Methods:
- Synthesis of lanthanide scandate nanoparticles (LnScO3) in a water pressure-controlled reactor.
- Application of density functional theory (DFT) to calculate secondary phase formation thermodynamics.
- Experimental validation of DFT predictions across various lanthanides (La, Nd, Sm, Gd).
Main Results:
- Identified optimal low water-vapor partial pressures to inhibit particle growth and prevent secondary phases.
- Determined that optimal humidity for high-purity LnScO3 synthesis varies with the specific lanthanide.
- Achieved phase purity greater than 96 mol % for LnScO3 nanoparticles across the series.
Conclusions:
- DFT-guided control of water vapor pressure is effective for synthesizing phase-pure LnScO3 nanoparticles.
- The developed method allows for quantification of water vapor's role in maintaining phase purity.
- This approach provides a foundation for synthesizing other inorganic perovskite nanoparticles.
