Issue 24, 2012

First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs)

Abstract

The photocatalytic properties were compared for the {001}, {110} and {010} facets of bismuth oxyhalides (BiOXs) through density functional theory (DFT) computations. X-terminated bulk-like {001} facets with clear boundary of [Bi2O2] and halogen slabs result in high thermodynamic stability and efficient separation of photo-induced e-h+ pairs. Moreover, surface O vacancies, which act as e-h+ recombination centers, are energetically unfavorable within {001} facets. BiX-terminated {110} and other facets with surface O vacancies introduce deep defect levels to the band gap, which are detrimental to the separation of e-h+ pairs. These findings can better understand the origin of facet-dependent photocatalytic activities in BiOXs, and provide guidance for the design of high-efficiency photocatalysts.

Graphical abstract: First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs)

Supplementary files

Article information

Article type
Paper
Submitted
08 5 2012
Accepted
31 7 2012
First published
28 8 2012

RSC Adv., 2012,2, 9224-9229

First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs)

H. Zhang, L. Liu and Z. Zhou, RSC Adv., 2012, 2, 9224 DOI: 10.1039/C2RA20881D

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