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Enhancing photocatalytic activity for hydrogen production and pollutant degradation by modifying tetragonal ZrO2 with monolayers slab surface of BiVO4, Ag3PO4, SrTiO3 and WO3: a first-principles study
| Content Provider | Semantic Scholar |
|---|---|
| Author | Opoku, Francis Govender, Krishna Kuben Sittert, Cornelia Gertina Catharina Elizabeth Van Govender, Penny Poomani |
| Copyright Year | 2017 |
| Abstract | Abstract Semiconductor-based photocatalysis has received increasing attention in energy storage and environmental remediation process due to the abundant solar energy. For this purpose, heterostructures of ZrO 2 coupled with BiVO 4 , Ag 3 PO 4 , SrTiO 3 and WO 3 monolayers are designed to examine their potential applications in hydrogen production and degradation of pollutants using density functional theory (DFT) + U method for the first time. The results revealed that the calculated band gaps of the heterostructures are reduced compared to the pure ZrO 2 , which favour redshift absorption. A type-I band alignment is attained for the BiVO 4 /ZrO 2 , Ag 3 PO 4 /ZrO 2 and WO 3 /ZrO 2 heterostructures. More importantly, a type-II staggered band alignment formed in the SrTiO 3 /ZrO 2 heterostructure restrained the charge recombination rate of photoinduced charge carriers, as well as enhancing the photocatalytic activity. In particular, suitable band alignment of SrTiO 3 /ZrO 2 with enough driving forces for charge carrier transfer show overall water splitting and degradation of pollutant in which SrTiO 3 acted as charge separation centre. Furthermore, h + , and radicals played a major role in the photocatalysis process of the SrTiO 3 /ZrO 2 heterostructure. These results reveal that the ZrO 2 acts as an oxidation site so that better access of electron acceptor to the interface is a significant factor that improves the photocatalytic activity of SrTiO 3 /ZrO 2 heterostructure towards H 2 evolution. |
| Starting Page | 462 |
| Ending Page | 473 |
| Page Count | 12 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.commatsci.2017.07.016 |
| Volume Number | 138 |
| Alternate Webpage(s) | http://researchspace.csir.co.za/dspace/bitstream/handle/10204/9591/Opoku_19492_2017.pdf?isAllowed=y&sequence=1 |
| Alternate Webpage(s) | https://doi.org/10.1016/j.commatsci.2017.07.016 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
