Polynomial-Optimized Calcination of TiO₂-Based Photoanodes for Enhanced Photocurrent in Solar Hydrogen Production: Integrating Data Science with Functional Design

Authors

  • Siti Nur Umairah Shikh Mohd Fauzi Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
  • Khairul Rijal Razali Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
  • Siti Salwa Alias Centre for Sustainable Nanomaterials, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia & Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
  • Nik Ahmad Nizam Nik Malek Centre for Sustainable Nanomaterials, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia & Department of Biosciences, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
  • Taufiq Khairi Ahmad Khairuddin Department of Mathematical Sciences, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia.
  • Susilawati Toemen Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
  • Habib Ullah College of Engineering Mathematics and Physical Sciences, University of Exeter, Penryn Campus, Cornwall TR10 9FE, UK.
  • Juan Matmin Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia & Centre for Sustainable Nanomaterials, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia

DOI:

https://doi.org/10.11113/jomalisc.v4.86

Keywords:

titanium dioxide, polynomial fitting, bimetallic photoanodes, hydrogen production, water splitting

Abstract

The calcination temperature of metal oxide semiconductors plays a pivotal role in dictating their crystallinity, phase purity, and charge transport behavior, all of which are critical to enhancing photoelectrochemical (PEC) water splitting. In this study, we apply a fifth-order polynomial curve fitting model to analyze and optimize the calcination temperature of various n-type semiconductors, ultimately identifying 550 °C as the first-layer calcination temperature for titanium dioxide (TiO₂) photoanodes. Based on this data-driven insight, bimetallic oxide composites of ZnO/TiO₂ (1:2) and MnO₂/TiO₂ (1:2) were synthesized via solid-state mixing followed by thermal treatment at the polynomial-predicted temperature. X-ray diffraction (XRD) analyses confirmed the formation of tetragonal anatase TiO₂, hexagonal wurtzite ZnO, and β-MnO₂ crystalline phases in their respective composites. Structural refinement revealed an increase in crystallite size and d-spacing shifts, indicative of heterojunction formation. Photoelectrochemical measurements under simulated sunlight revealed that MnO₂/TiO₂ (1:2) exhibited the highest photocurrent density (0.02052 A cm⁻²), outperforming pristine TiO₂ and ZnO/TiO₂ (1:2) composites. Electrochemical impedance spectroscopy (EIS) further demonstrated a reduced charge transfer resistance in MnO₂/TiO₂ (9.76 Ω), supporting its superior PEC performance. This work demonstrates a successful integration of predictive modelling with materials synthesis, offering a rational and reproducible pathway for optimizing thermally treated photoanodes for solar-driven hydrogen generation

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Published

2025-05-31

How to Cite

Siti Nur Umairah Shikh Mohd Fauzi, Khairul Rijal Razali, Siti Salwa Alias, Nik Malek, N. A. N., Taufiq Khairi Ahmad Khairuddin, Susilawati Toemen, … Matmin, J. (2025). Polynomial-Optimized Calcination of TiO₂-Based Photoanodes for Enhanced Photocurrent in Solar Hydrogen Production: Integrating Data Science with Functional Design. Journal of Materials in Life Sciences (JOMALISC), 4(1), 19–28. https://doi.org/10.11113/jomalisc.v4.86

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