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 may 2012
Accepted
31 iyl 2012
First published
28 avq 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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