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Theoretical Insights into Photo-Induced Electron Transfer at the BiOX(X=F, Cl, Br, I) (001) Surfaces and Interfaces


Electron transfer process (ETP) of a photocatalyst plays a crucial role in clarifying its photoelectrochemical catalytic mechanism. The BiOX(X=F, Cl, Br, I) (001) surfaces displayed excellent photocatalytic performances due to the high separation efficiency of photogenerated electron-hole (e-–h+) pairs on their own efficient internal electric field (IEF). And the oxygen vacancies (OVs) on the surfaces could cause the change of localized electronic states, then improving the photocatalytic activity of BiOX. Here, the ETP at BiOX(001) surfaces with and without surface OVs were calculated and investigated using DMol3 module based on the density functional theory (DFT). The results showed that the electrons transfer at the BiOX(001) surfaces and interfaces should be like this: firstly, the [–O–Bi–] layer at the interface received the photon energy, which made the electrons on O atoms prefer to be photo-induced to Bi atoms and left the photo-induced holes on interface O atoms; then, the effective electrons on the interface Bi atoms were diffused to one- or multi- electron reaction, at the same time, the electrons from the bulk were transfered through the path of O→Bi→X→X→Bi→O on BiOX(001) surfaces under the IEF effect to interface O atoms, and consequently, maintaining the stable proceeding of photocatalytic reaction. More importantly, we found that X atoms indeed played a key role in connecting the nonbonding interlayers of BiOX nanocrystals and affecting the ETP on BiOX(001) surfaces as electron transmitters. The exploration for the OVs introduction on BiOX(001) surfaces suggested that the OVs-induced localized electronic states could increase the electron mobility and the charge carrier density to improve the photocatalytic activity of BiOX, especially for BiOCl and BiOBr. Our findings should provide a new insight for deeply understanding the transfer and catalytic behaviours of photo-induced electrons at the BiOX(001) surfaces and interfaces.

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Publication details

The article was received on 07 Sep 2018, accepted on 01 Dec 2018 and first published on 06 Dec 2018

Article type: Paper
DOI: 10.1039/C8CP05671D
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Theoretical Insights into Photo-Induced Electron Transfer at the BiOX(X=F, Cl, Br, I) (001) Surfaces and Interfaces

    T. Li, X. C. Zhang, C. Zhang, R. Li, J. Liu, R. Lv, H. Zhang, P. Han, C. Fan and Z. Zheng, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP05671D

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