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First-principles studies on facet-dependent photocatalytic properties of BiOI {001} surface

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Abstract

The photocatalytic properties are compared for {001}-1I, {001}-BiO and {001}-2I facets of bismuth oxyiodide with oxygen vacancy and iodine self-doping through density functional theory computations. The first-principle calculations results indicate that the utilization of visible light region is broadened; thus, the photocatalytic performance is improved via introducing oxygen vacancy or I dopant. In pure state, the {001}-1I facet exhibits the smallest surface energy and the best structural stability, making it easy to expose in the crystal formation process, but its photocatalytic performance is not very well compared to the {001}-BiO facet. When the oxygen vacancy and iodine doping defects are introduced, the photocatalytic performance of {001}-1I facet is improved obviously, while the {001}-BiO facet is changed slightly. Further analysis indicates that the {001}-1I with oxygen vacancy may be the preferred one due to its extremely high structure stability and the best utilization of visible light. So, introducing oxygen vacancy for {001}-1I facet is a potential technology in photocatalytic field that should be considered for degrading organic pollutants and environmental purification.

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References

  1. Sun Y, Sun Z, Gao S, Cheng H et al (2014) All-surface-atomic-metal chalcogenide sheets for high-efficiency visible-light photoelectrochemical water splitting. Adv Energy Mater 4:1–11

    Article  Google Scholar 

  2. Weng S, Fang Z, Wang Z, Zheng Z et al (2014) Construction of teethlike homojunction BiOCl (001) nanosheets by selective etching and its high photocatalytic activity. ACS Appl Mater Interfaces 6:18423–18428

    Article  Google Scholar 

  3. Qu Y, Duan X (2013) Progress, challenge and perspective of heterogeneous photocatalysts. Chem Soc Rev 42:2568–2580

    Article  Google Scholar 

  4. Zhang X, Wang XB, Wang LW, Wang WK et al (2014) Synthesis of a highly efficient BiOCl single-crystal nanodisk photocatalyst with exposing (001) facets. ACS Appl Mater Interfaces 6:7766–7772

    Article  Google Scholar 

  5. Yang J, Xu L, Liu C, Xie T (2014) Preparation and photocatalytic activity of porous Bi5O7I nanosheets. Appl Surf Sci 319:265–271

    Article  Google Scholar 

  6. Cao J, Xu B, Luo B, Lin H, Chen S (2011) Novel BiOI/BiOBr heterojunction photocatalysts with enhanced visible light photo-catalytic properties. Catal Commun 13:63–68

    Article  Google Scholar 

  7. Xiao X, Zhang WD (2010) Facile synthesis of nanostructured BiOI microspheres with high visible light-induced photocatalytic activity. J Mater Chem 20:5866–5870

    Article  Google Scholar 

  8. Cao J, Xu B, Lin H, Luo B, Chen S (2012) Novel heterostructured Bi2S3/BiOI photocatalyst: facile preparation, characterization and visible light photocatalytic performance. Dalton Trans 41:11482–11490

    Article  Google Scholar 

  9. Su J, Xiao Y, Ren M (2014) Direct hydrolysis synthesis of BiOI flowerlike hierarchical structures and its photocatalytic activity under simulated sunlight irradiation. Catal Commun 45:30–33

    Article  Google Scholar 

  10. Liu G, Wang L, Sun C, Yan X, Wang X et al (2009) Band-to-band visible-light photon excitation and photoactivity induced by homogeneous nitrogen doping in layered titanates. Chem Mater 21:1266–1274

    Article  Google Scholar 

  11. Mera AC, Moreno Y, Pivan JY, Peña O, Mansilla HD (2014) Solvothermal synthesis of BiOI microspheres: effect of the reaction time on the morphology and photocatalytic activity. J Photochem Photobiol A 289:7–13

    Article  Google Scholar 

  12. Liao C, Ma Z, Dong G, Qiu J (2014) BiOI nanosheets decorated TiO2 nanofiber: tailoring water purification performance of photocatalyst in structural and photo-responsivity aspects. Appl Surf Sci 314:481–489

    Article  Google Scholar 

  13. Ye LQ, Tian LH, Peng TY, Zan L (2011) Synthesis of highly symmetrical BiOI single-crystal nanosheets and their 001 facet-dependent photoactivity. J Mater Chem 21:12479–12484

    Article  Google Scholar 

  14. Mera AC, Rodríguez CA, Meléndrez MF et al (2017) Synthesis and characterization of BiOI microspheres under standardized conditions. J Mater Sci 52:944–954. doi:10.1007/s10853-016-0390-x

    Article  Google Scholar 

  15. Liu QC, Ma DK, Hu YY, Zeng YW, Huang SM (2013) Various bismuth oxyiodide hierarchical architectures: alcohothermal-controlled synthesis, photocatalytic activities, and adsorption capabilities for phosphate in water. ACS Appl Mater Interfaces 5:11927–11934

    Article  Google Scholar 

  16. Liu H, Cao W, Su Y, Wang Y, Wang X (2012) Synthesis, characterization and photocatalytic performance of novel visible-light-induced Ag/BiOI. Appl Catal B 111:271–279

    Article  Google Scholar 

  17. Yu C, Yu JC, Fan C, Wen H, Hu S (2010) Synthesis and characterization of Pt/BiOI nanoplate catalyst with enhanced activity under visible light irradiation. Mater Sci Eng B 166:213–219

    Article  Google Scholar 

  18. Han J, Zhu G, Hojamberdiev M et al (2016) Synergetic effects of surface adsorption and photodegradation on removal of organic pollutants by Er3+-doped BiOI ultrathin nanosheets with exposed 001 facets. J Mater Sci 51:2057–2071. doi:10.1007/s10853-015-9516-9

    Article  Google Scholar 

  19. Jiang J, Zhang X, Sun P, Zhang L (2011) ZnO/BiOI heterostructures: photoinduced charge-transfer property and enhanced visible-light photocatalytic activity. J Phys Chem C 115:20555–20564

    Article  Google Scholar 

  20. Li P, Zhao X, Jia CG, Sun H et al (2013) ZnWO4/BiOI heterostructures with highly efficient visible light photocatalytic activity: the case of interface lattice and energy level match. J Mater Chem A 1:3421–3429

    Article  Google Scholar 

  21. Li TB, Chen G, Zhou C, Shen ZY, Jin RC, Sun JX (2011) New photocatalyst BiOCl/BiOI composites with highly enhanced visible light photocatalytic performances. Dalton Trans 40:6751–6758

    Article  Google Scholar 

  22. Lu X, Wang G, Xie S, Shi J, Li W, Tong Y, Li Y (2012) Efficient photocatalytic hydrogen evolution over hydrogenated ZnO nanorod arrays. Chem Commun 48:7717–7719

    Article  Google Scholar 

  23. Lu X, Wang G, Zhai T, Yu M, Gan J, Tong Y, Li Y (2012) Hydrogenated TiO2 nanotube arrays for supercapacitors. Nano Lett 12:1690–1696

    Article  Google Scholar 

  24. Zhang X, Zhao L, Fan C, Liang Z, Han P (2012) Effects of oxygen vacancy on the electronic structure and absorption spectra of bismuth oxychloride. Comput Mater Sci 61:180–184

    Article  Google Scholar 

  25. Xie K, Umezawa N, Zhang N, Reunchan P, Zhang Y, Ye J (2011) Self-doped SrTiO3 photocatalyst with enhanced activity for artificial photosynthesis under visible light. Energy Environ Sci 4:4211–4219

    Article  Google Scholar 

  26. Etacheri V, Seery MK, Hinder SJ, Pillai SC (2011) Oxygen rich titania: a dopant free, high temperature stable, and visible-light active anatase photocatalyst. Adv Funct Mater 21:3744–3752

    Article  Google Scholar 

  27. Huang YC, Li HB et al (2014) Oxygen vacancy induced bismuth oxyiodide with remarkably increased visible-light absorption and superior photocatalytic performance. ACS Appl Mater Interfaces 6:22920–22927

    Article  Google Scholar 

  28. Segall MD, Lindan PL, Probert MJ, Pickard CJ, Has-nip PJ, Clark SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the CASTEP code. J Phys Condens Matter 14:2717–2744

    Article  Google Scholar 

  29. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868

    Article  Google Scholar 

  30. Shanno DF, Phua KH (1978) Matrix conditioning and nonlinear optimization, math-ematical programming. Math Program 14:149–160

    Article  Google Scholar 

  31. Monkhorst HJ, Pack JD (1976) Special points for brillouin-zone integrations. Phys Rev B 13:5188–5192

    Article  Google Scholar 

  32. Yu CL, Fan CF, Jimmy C, Zhou WQ, Yang K (2011) Preparation of bismuth oxyiodides and oxides and their photooxidation characteristic under visible/UV light irradiation. Mater Res Bull 46:140–146

    Article  Google Scholar 

  33. Zhao LJ, Zhang XC, Fan CM, Liang ZH, Han PD (2012) First-principles study on the structural, electronic and optical properties of BiOX (X = Cl, Br, I) crystals. Phys B 407:3364–3370

    Article  Google Scholar 

  34. Cui J, Liu W (2010) First-principles study of the (001) surface of cubic BiAlO3. Phys B 405:4687–4690

    Article  Google Scholar 

  35. Zhang HJ, Liu L, Zhou Z (2012) First-principles on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs). RSC Adv 2:9224–9229

    Article  Google Scholar 

  36. Kong T, Wei XM, Zhu GQ, Huang YH (2017) The photocatalytic mechanism of BiOI with oxygen vacancy and iodine self-doping. Chin J Phys (to be published)

  37. Huang WL (2012) Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations. Comput Mater Sci 55:166–170

    Article  Google Scholar 

  38. Huang YC, Li HB, Fan WJ, Zhao FY et al (2016) Defect engineering of bismuth oxyiodide by IO3 − doping for increasing charge transport in photocatalysis. ACS Appl Mater Interfaces 8:27859–27867

    Article  Google Scholar 

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Acknowledgements

The authors would like to acknowledge the National Natural Science Foundation of China (Grant Nos. 11104175, 51071098 and 51302162) and the Fundamental Research Funds for the Central Universities (Program GK201603017) for providing financial support for this research.

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Authors and Affiliations

  1. College of Physics and Information Technology, Shaanxi Normal University, Xian, 710119, Shaanxi, People’s Republic of China

    Ting Kong, Xiumei Wei, Gangqiang Zhu & Yuhong Huang

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  1. Ting Kong
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  2. Xiumei Wei
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  3. Gangqiang Zhu
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Correspondence to Xiumei Wei.

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Kong, T., Wei, X., Zhu, G. et al. First-principles studies on facet-dependent photocatalytic properties of BiOI {001} surface. J Mater Sci 52, 5686–5695 (2017). https://doi.org/10.1007/s10853-017-0803-5

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  • DOI: https://doi.org/10.1007/s10853-017-0803-5

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