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

8 Citations (Scopus)

Abstract

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
Volume324
DOIs
Publication statusPublished - Sep 15 2017

Fingerprint

Ionic Liquids
Ionic liquids
Discrete Fourier transforms
Methylene Blue
oxide
crystal
Nanoparticles
Crystals
Oxides
Photodegradation
photodegradation
Crystallization
bromide
Heterojunctions
dye
irradiation
Coloring Agents
Dyes
Tuning
catalyst

Keywords

  • 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

Cite this

Experimental and theoretical DFT+D investigations regarding to various morphology of cuprous oxide nanoparticles : Growth mechanism of ionic liquid-assisted synthesis and photocatalytic activities. / Qi, Kezhen; Qi, Hanshu; Yang, Jiaqin; Wang, Gui Chang; Selvaraj, Rengaraj; Zheng, Wenjun.

In: Chemical Engineering Journal, Vol. 324, 15.09.2017, p. 347-357.

Research output: Contribution to journalArticle

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