Anion-Doped NaTaO3 for Visible Light Photocatalysis
2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 44, 22518-22524 p.Article in journal (Refereed) Published
In this paper, we have employed DFT and HSE06 methods to study the doping effects on the NaTaO3 photocatalyst. N, S, C, and P monodoping and N-N, C-S, P-P, and N-P codoping have been studied. The redopants' formation energies have been calculated, and we find S monodoping is energetically more favorable than any other elemental doping. The mechanism of anion doping on the electronic properties of NaTaO3 is discussed. We find the band gap reduces significantly if we dope with anionic elements whose p orbital energy is higher than the O 2p orbitals. N and S can shift the valence band edge upward without losing the ability to split water into H-2 and O-2. Double-hole-mediated codoping can decrease the band gap significantly. On the basis of our calculations, codoping with N-N, C-S, and P-P could absorb visible light. However, they can only decompose water into H-2 when the valence band edge is above the water oxidation level.
Place, publisher, year, edition, pages
2013. Vol. 117, no 44, 22518-22524 p.
Initio Molecular-Dynamics, Augmented-Wave Method, Hydrogen Evolution, Water, H-2, Lanthanum, Exchange, Solids, O-2
IdentifiersURN: urn:nbn:se:kth:diva-137471DOI: 10.1021/jp407025rISI: 000326845400007ScopusID: 2-s2.0-84889841428OAI: oai:DiVA.org:kth-137471DiVA: diva2:680174
FunderSwedish Research Council
QC 201312172013-12-172013-12-132014-06-03Bibliographically approved