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Layered Perovskite Sr2Ta2O7 for Visible Light Photocatalysis: A First Principles Study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-5069-3245
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 10, 5043-5050 p.Article in journal (Refereed) Published
Abstract [en]

The layered perovskite Sr2Ta2O7 has been investigated for efficient visible light photocatalysis using the first principles study. The electronic structure of Sr2Ta2O7 is tuned by the anionic (N)/cationic (Mo, W) mono- and co-doping. Such doping creates impurity states in the band gap and therefore reduces the band gap significantly. The absolute band edge position of the doped Sr2Ta2O7 with respect to the water oxidation/reduction potential depends a lot on the p/d-orbital's energies of anionic/cationic dopants, respectively. The stability of the co-doped system is governed by the Coulomb interactions and charge compensation effects.

Place, publisher, year, edition, pages
2013. Vol. 117, no 10, 5043-5050 p.
Keyword [en]
Initio Molecular-Dynamics, Augmented-Wave Method, Hydrogen-Production, Electronic-Structure, Doped Srtio3, Water, O-2, H-2, Irradiation, Decomposition
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-120534DOI: 10.1021/jp310945eISI: 000316308400018Scopus ID: 2-s2.0-84875131596OAI: oai:DiVA.org:kth-120534DiVA: diva2:615645
Funder
Swedish Research CouncilFormas
Note

QC 20130411

Available from: 2013-04-11 Created: 2013-04-11 Last updated: 2017-12-06Bibliographically approved

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Liu, Peng

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