Investigation of the optical absorbance, electronic, and photocatalytic properties of (Cu1-xCox)2(OH)PO4 solid solutions

Xihong Peng, Man Li, Candace Chan

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Transition metal hydroxyl phosphate compounds have attracted recent attention for catalytic and magnetic applications. Here, we present a detailed analysis on the properties of (Cu1-xCox)2(OH)PO4 (0 ≤ x ≤ 1) compounds based on the mineral libethenite. Powders were synthesized using hydrothermal methods, and the photocatalytic activity was evaluated with an Fe3+/Fe2+ redox couple. Introduction of small fractions of Co to Cu2(OH)PO4 increased the photocurrent generation, but greater Co substitution caused it to decrease, with Co2(OH)PO4 showing the lowest photocurrent. The electronic band structure and density of states (DOS) were investigated using standard density functional theory (DFT) and hybrid functional methods. Hybrid DFT provided a better description of the electronic properties, especially the localized Cu and Co d electrons, in good agreement with the experimentally observed band gaps. The addition of Co to Cu2(OH)PO4 led to formation of bands within the band gap arising from Co 3d orbitals, which lowered the band gap

Original languageEnglish
Pages (from-to)4684-4693
Number of pages10
JournalJournal of Physical Chemistry C
Volume119
Issue number9
DOIs
Publication statusPublished - Mar 5 2015

Fingerprint

Solid solutions
Energy gap
solid solutions
Photocurrents
Density functional theory
electronics
photocurrents
Electronic properties
Hydroxyl Radical
Band structure
Powders
Transition metals
Minerals
density functional theory
Phosphates
Substitution reactions
Electrons
phosphates
transition metals
minerals

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Investigation of the optical absorbance, electronic, and photocatalytic properties of (Cu1-xCox)2(OH)PO4 solid solutions. / Peng, Xihong; Li, Man; Chan, Candace.

In: Journal of Physical Chemistry C, Vol. 119, No. 9, 05.03.2015, p. 4684-4693.

Research output: Contribution to journalArticle

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