Opoku, FGovender, Krishnavan Sittert, CGCEGovender, PP2019-02-212019-02-212018-12Opoku, F. et al. 2018. Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion. International Journal of Hydrogen Energy, vol. 43(49): 22253-22264.0360-31991879-3487https://doi.org/10.1016/j.ijhydene.2018.10.072https://www.sciencedirect.com/science/article/pii/S036031991833249X?via%3Dihubhttps://linkinghub.elsevier.com/retrieve/pii/S036031991833249Xhttp://hdl.handle.net/10204/10717Copyright: 2018 Elsevier. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, please consult the publisher's website. The definitive version of the work is published at https://doi.org/10.1016/j.ijhydene.2018.10.072Over the past decade, remarkable efforts have been made to design low-cost, non-toxic, stable and efficient photocatalyst for water splitting. In the present work, an effective alternative approach to enhance hydrogen production of SrTiO(sub)3 was by coupling with MWCNT to form heterojunction followed by doping with Zr(sup)4+ ion. The observed type-II band alignment and the polarised electric field could promote the separation of photoexcited charge carriers and photocatalytic activity of these hybrid heterostructures. The theoretical calculation revealed that Zr(sup)4+ ion could act as a charge carrier mediator to transfer electrons to the SrTiO(sub)3 surface. The MWCNT (6,12,18)/Zr-doped SrTiO(sub)3(100) heterostructure exhibited excellent activity due to the combined effect of MWCNT (6,12,18) and Zr-doped SrTiO(sub)3(100) monolayers compared with pure SrTiO(sub)3. This study offers a novel understanding of designing highly active and stable SrTiO(sub)3-based photocatalyst as efficient hydrogen generation material.enPhotocatalysisHydrogen generationInterfaceHybrid DFTSrTiO3ArticleOpoku, F., Govender, K., van Sittert, C., & Govender, P. (2018). Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion. http://hdl.handle.net/10204/10717Opoku, F, Krishna Govender, CGCE van Sittert, and PP Govender "Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion." (2018) http://hdl.handle.net/10204/10717Opoku F, Govender K, van Sittert C, Govender P. Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion. 2018; http://hdl.handle.net/10204/10717.TY - Article AU - Opoku, F AU - Govender, Krishna AU - van Sittert, CGCE AU - Govender, PP AB - Over the past decade, remarkable efforts have been made to design low-cost, non-toxic, stable and efficient photocatalyst for water splitting. In the present work, an effective alternative approach to enhance hydrogen production of SrTiO(sub)3 was by coupling with MWCNT to form heterojunction followed by doping with Zr(sup)4+ ion. The observed type-II band alignment and the polarised electric field could promote the separation of photoexcited charge carriers and photocatalytic activity of these hybrid heterostructures. The theoretical calculation revealed that Zr(sup)4+ ion could act as a charge carrier mediator to transfer electrons to the SrTiO(sub)3 surface. The MWCNT (6,12,18)/Zr-doped SrTiO(sub)3(100) heterostructure exhibited excellent activity due to the combined effect of MWCNT (6,12,18) and Zr-doped SrTiO(sub)3(100) monolayers compared with pure SrTiO(sub)3. This study offers a novel understanding of designing highly active and stable SrTiO(sub)3-based photocatalyst as efficient hydrogen generation material. DA - 2018-12 DB - ResearchSpace DP - CSIR KW - Photocatalysis KW - Hydrogen generation KW - Interface KW - Hybrid DFT KW - SrTiO3 LK - https://researchspace.csir.co.za PY - 2018 SM - 0360-3199 SM - 1879-3487 T1 - Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion TI - Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion UR - http://hdl.handle.net/10204/10717 ER -