Journal
RSC ADVANCES
Volume 2, Issue 24, Pages 9224-9229Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2ra20881d
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Funding
- Tianjin Municipal Science and Technology Commission [11JCZDJC24800, 12JCZDJC28100]
- MOE Innovation Team [IRT0927]
- Fundamental Research Funds for the Central Universities
- China-US Center for Environmental Remediation and Sustainable Development
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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.
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