Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
Files in This Item:
|rl_ne_chem_mat_cn_tm_27jan10.pdf||1.95 MB||Adobe PDF||Download|
|Title:||Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations||Authors:||Long, Run
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/2720||Date:||12-Feb-2010||Online since:||2011-01-14T15:08:43Z||Abstract:||The large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the band edges of anatase-TiO2 by codoping of X (N, C) with transition metals (TM=W, Re, Os) to extend the absorption edge to longer visible-light wavelengths. It was found that all the codoped systems can narrow the band gap significantly; in particular, (N+W)-codoped systems could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies and larger binding energies than those of (C+TM) and (N+TM)-codoped systems. Our theoretical calculations provide meaningful guides for experiments to develop more powerful visible-light photocatalysts.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|Type of material:||Journal Article||Publisher:||ACS Publications||Journal:||Chemistry of Materials||Volume:||22||Issue:||5||Start page:||1616||End page:||1623||Copyright (published version):||2010 American Chemical Society||Keywords:||Codoped; Electronic structure; Passivated; TiO2||Subject LCSH:||Titanium dioxide
|DOI:||10.1021/cm903688z||Other versions:||http://dx.doi.org/10.1021/cm903688z||Language:||en||Status of Item:||Peer reviewed|
|Appears in Collections:||Solar Energy Conversion (SEC) Cluster Research Collection|
Chemical and Bioprocess Engineering Research Collection
Show full item record
Page view(s) 20139
This item is available under the Attribution-NonCommercial-NoDerivs 3.0 Ireland. No item may be reproduced for commercial purposes. For other possible restrictions on use please refer to the publisher's URL where this is made available, or to notes contained in the item itself. Other terms may apply.