Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion

2018 
Abstract 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 3 was by coupling with MWCNT to form heterojunction followed by doping with Zr 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 4+ ion could act as a charge carrier mediator to transfer electrons to the SrTiO 3 surface. The MWCNT (6,12,18)/Zr-doped SrTiO 3 (100) heterostructure exhibited excellent activity due to the combined effect of MWCNT (6,12,18) and Zr-doped SrTiO 3 (100) monolayers compared with pure SrTiO 3 . This study offers a novel understanding of designing highly active and stable SrTiO 3 -based photocatalyst as efficient hydrogen generation material.
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