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

Peilin Liao, Emily A. Carter

Research output: Contribution to journalArticle

143 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2401-2422
Number of pages22
JournalChemical Society Reviews
Volume42
Issue number6
DOIs
StatePublished - Feb 25 2013

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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