Joint Theoretical and Experimental Study on the La Doping Process in In₂O₃: Phase Transition and Electrocatalytic...

Area of Science:

• Materials Science
• Nanotechnology
• Catalysis
• Computational Materials Science

Background:

• Indium oxide (In₂O₃) is a promising semiconductor material.
• Controlling the phase and morphology of In₂O₃ is crucial for optimizing its properties.
• Lanthanum (La³⁺) doping is explored as a strategy to modify In₂O₃ characteristics.

Purpose of the Study:

• To synthesize La³⁺-doped In₂O₃ nanostructures using a rapid microwave-assisted hydrothermal method.
• To investigate the structural, electronic, and morphological effects of La³⁺ doping on In₂O₃.
• To evaluate the electrocatalytic performance of the synthesized materials for the oxygen evolution reaction (OER).

Main Methods:

• Microwave-assisted hydrothermal synthesis followed by rapid thermal treatment.
• Characterization using X-ray diffraction (XRD), Rietveld refinement, Raman, UV-vis, EDX, TEM, FE-SEM, and PL spectroscopy.
• First-principles calculations based on density functional theory (DFT) and Wulff construction.

Main Results:

• La³⁺ doping modified the size and morphology of In₂O₃ nanostructures.
• Doping stabilized the rhombohedral (rh) phase of In₂O₃ over the cubic (bcc) polymorph.
• DFT calculations explained the stabilization of the rh-phase and electronic redistribution due to La³⁺.
• La³⁺-doped In₂O₃ exhibited superior electrocatalytic activity for OER compared to undoped In₂O₃.

Conclusions:

• The microwave-assisted hydrothermal method is effective for synthesizing La³⁺-doped In₂O₃ nanostructures.
• La³⁺ doping enhances the stability of the rhombohedral phase and improves OER electrocatalytic activity.
• This study offers a versatile strategy for developing advanced In₂O₃-based materials for practical applications.