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Inorganics 2017, 5(2), 37; doi:10.3390/inorganics5020037

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Competence Centre for Catalysis and the Department of Physics, Chalmers University of Technology,412 96 Gothenburg, Sweden
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Academic Editor: Matthias Bauer
Received: 30 March 2017 / Revised: 19 May 2017 / Accepted: 24 May 2017 / Published: 1 June 2017
(This article belongs to the Special Issue Photochemical Water Splitting)
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Abstract

Photoelectrochemistry is truly an interdisciplinary field; a natural nexus between chemistry and physics. In short, photoelectrochemistry can be divided into three sub-processes, namely (i) the creation of electron-hole pairs by light absorption; (ii) separation/transport on the charge carriers and finally (iii) the water splitting reaction. The challenge is to understand all three processes on a microscopic scale and, perhaps even more importantly, how to combine the processes in an optimal way. This review will highlight some first-principles insights to the above sub-processes, in~particular as they occur using metal oxides. Based on these insights, challenges and future directions of first-principles methods in the field of photoelectrochemistry will be discussed. View Full-Text
Keywords: water splitting; photoelectrochemistry; first-principles water splitting; photoelectrochemistry; first-principles
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Hellman, A.; Wang, B. First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study. Inorganics 2017, 5, 37.

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