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Issue 6, 2013
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New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

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Abstract

Photocatalytic production of transportation fuels should be among our long term strategies to achieve energy and environmental sustainability for the planet, but the technology is hampered by a lack of sufficiently efficient catalysts. Although efficiency is ultimately determined by laboratory measurements, theory and computation have become powerful tools for examining underlying mechanisms and guiding avenues of inquiry. In this review, we focus on first principles calculations of transition metal oxide semiconductor photocatalysts. We discuss how theory can be applied to investigate various aspects of a photocatalytic cycle: light absorption, electron/hole transport, band edge alignments of semiconductors, and surface chemistry. Emphasis is placed on identifying accurate models for specific properties and theoretical insights into improving photocatalytic performance.

Graphical abstract: New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

  • This article is part of the themed collection: Solar fuels
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Publication details

The article was received on 18 Jul 2012 and first published on 30 Oct 2012


Article type: Review Article
DOI: 10.1039/C2CS35267B
Citation: Chem. Soc. Rev., 2013,42, 2401-2422
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    New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

    P. Liao and E. A. Carter, Chem. Soc. Rev., 2013, 42, 2401
    DOI: 10.1039/C2CS35267B

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