dc.contributor.author | Ullah, Habib | |
dc.contributor.author | Tahir, Asif Ali | |
dc.contributor.author | Mallick, Tapas K | |
dc.date.accessioned | 2016-10-12T09:23:43Z | |
dc.date.issued | 2016-10-06 | |
dc.description.abstract | Density functional theory (DFT) study of polypyrrole-TiO2 composites has been carried out to explore
their optical, electronic and charge transfer properties for the development of an efficient photocatalyst.
Titanium dioxide (Ti16O32) was interacted with a range of pyrrole (Py) oligomers to predict the optimum
composition of nPy-TiO2 composite with suitable band structure for efficient photocatalytic properties.
The study has revealed that Py-Ti16O32 composites have narrow band gap and better visible light absorption
capability compared to individual constituents. The simulated results of band structure (band gap,
and band edge positions), molecular orbitals, and UV–vis spectra of the optimized nPy-Ti16O32 systems
strongly supportthe existence of strong interactions between Py and TiO2 in the composite. A red-shifting
in max, narrowing band gap, and strong intermolecular interaction energy (-41 to −72 kcal/mol) of nPyTi16O32
composites confirm the existence of strong covalenttype interactions. Electron−hole transferring
phenomena are simulated with natural bonding orbital analysis where Py oligomers found as donor and
Ti16O32 as an acceptor in nPy-Ti16O32 composites. | en_GB |
dc.description.sponsorship | UK Solar Fuel Network (SFN) | en_GB |
dc.identifier.citation | Vol. 241, pp. 1161-1169 | en_GB |
dc.identifier.doi | 10.1016/j.snb.2016.10.019 | |
dc.identifier.uri | http://hdl.handle.net/10871/23871 | |
dc.language.iso | en | en_GB |
dc.publisher | Elsevier | en_GB |
dc.rights.embargoreason | Publisher policy | en_GB |
dc.subject | Band gap engineering | en_GB |
dc.subject | DFT | en_GB |
dc.subject | Molecular interaction | en_GB |
dc.subject | Photocatalysis | en_GB |
dc.subject | Redox potential | en_GB |
dc.title | Polypyrrole/TiO2 composites for the application of photocatalysis | en_GB |
dc.type | Article | en_GB |
dc.identifier.issn | 0925-4005 | |
dc.description | This is the author accepted manuscript. The final version is available from the publisher via the DOI in this record. | en_GB |
dc.identifier.journal | Sensors and Actuators B: Chemical | en_GB |
refterms.dateFOA | 2017-10-05T23:00:00Z | |