Experimental and theoretical DFT+D investigations regarding to various morphology of cuprous oxide nanoparticles: Growth mechanism of ionic liquid-assisted synthesis and photocatalytic activities

Kezhen Qi, Hanshu Qi, Jiaqin Yang, Gui Chang Wang, Rengaraj Selvaraj, Wenjun Zheng

Research output: Contribution to journalArticle

11 Citations (Scopus)


Under assistance of ionic liquid, the Cu2O crystal was successfully synthesized by a simple solution-phase method with several morphologies, including octahedrals, truncated octahedrals, facet-etched octahedrals, particle-coated octahedrals and aggregated spheres. The morphology of Cu2O crystals can easily be modified by tuning the adding amounts of ionic liquid 1-ethyl-3-methylimidazolium bromide. A possible growth mechanism for the crystal products can be suggested based on the DFT+D calculation and experiments. Under visible-light irradiation (λ > 420 nm), the obtained Cu2O samples show an outstanding performance during photodegrading methylene blue (MB) dye. The higher photocatalytic activity for MB photodegradation by the Cu2O facet-etched octahedrals comparing to octahedrals can be attributed to the formation of surface heterojunction between (1 0 0) and (1 1 1) facets. Therefore, the ionic liquid-assisted solution-phase syntheses would be potentially useful in the fields of catalyst production for photodegrading hazardous pollutants.

Original languageEnglish
Pages (from-to)347-357
Number of pages11
JournalChemical Engineering Journal
Publication statusPublished - Sep 15 2017



  • Cuprous oxide
  • DFT calculation
  • Ionic liquid
  • Morphology control
  • Photocatalytic activity

ASJC Scopus subject areas

  • Chemistry(all)
  • Environmental Chemistry
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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