Enhanced photodegradation of methylene blue by Zr-doped TiO2:A combined DFT and experimental investigation

Chinna Bathula, Arun S. Nissimagoudar, Subalakshmi Kumar, Atanu Jana, Sankar Sekar, Sejoon Lee, Hyun Seok Kim

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The effective mitigation of effluents in water has attracted researchers as a foremost task for addressing environmental concerns. To overcome these concerns, TiO2 (labeled as PCT-1) and Zr-doped TiO2 (labeled as PCT-2) nano catalysts are prepared by an efficient sol–gel protocol and their photocatalytic degradation performance of methylene blue (MB) is investigated. The structural integrity of nanostructures is determined by analytical tools. More than 96 % MB degradation is observed when PCT-2 is subjected to ultraviolet light for 180 min. Nanosized PCT-2 exhibits attractively advanced photocatalytic performance than PCT-1 owing to lower electron–hole pair recombination (3.02 eV) as well as superior photon capture via oxidation by photocatalytic response (confirmed through active species trapping scavenger tests). Furthermore, the results of bandgap are also confirmed by spin-polarized density functional theory (DFT) computations. The findings of this study indicate that band tuning is an attractive photocatalytic system for improving catalytic performance.

Original languageEnglish
Article number112442
JournalInorganic Chemistry Communications
Volume164
DOIs
StatePublished - Jun 2024

Keywords

  • Band tuning
  • Methylene blue
  • Photocatalysis
  • TiO, Dye degradation
  • Zr doping

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