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From phase stabilization to defect engineering: Unravelling the multifunctional role of Gd dopants in TiO2 nanocrystals for high-performance solar-driven Photocatalysis
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DOI：10.1016/j.mseb.2026.119303.png)
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Abstract
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The present work provides a detailed mechanistic investigation into how the dopant concentration of gadolinium (Gd) inhibits the phase transformation in TiO2, validated using Rietveld refinement, Raman spectroscopy, and SAED. It also establishes the relationship between dopant concentration and defects (Ti3+ and Oxygen vacancies) formation, which contributes to enhanced photocatalytic activity. Both pristine and Gd-TiO2 nanocrystals were synthesized through an acid-mediated sol-gel route and subjected to analysis of the samples post-calcination at 400 degrees C and 500 degrees C. Rietveld refinement revealed that increasing the Gd dopant concentration from 0.1 to 2 at. %, led to a systematic increase in the unit cell volume of the anatase phase by 0.047-0.648%, in samples calcined at 400 degrees C. A Gd concentration of 1 at. % effectively inhibited rutile phase formation by 36.05 +/- 1.37% at 500 degrees C. Notably, this research reveals that Ti3+ defect states and oxygen vacancies provide trap sites that significantly amplify photocatalytic efficiency by reducing charge carrier recombination. Furthermore, the dye degradation results present a noteworthy enhancement in photocatalytic performance following Gd doping. In addition, the optimized sample exhibited excellent stability, maintaining a degradation efficiency of 97% after five consecutive cycles, highlighting Gd-doped TiO2 as a potential candidate for the environmental remediation of organic contaminants.
Keywords:
Inhibitors
Phase transformation
Photocatalysis
Rietveld refinement
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