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

Anders Hellman (Institutionen för fysik, Kemisk fysik (Chalmers) ; Kompetenscentrum katalys (KCK)) ; Baochang Wang (Institutionen för fysik, Kemisk fysik (Chalmers) ; Kompetenscentrum katalys (KCK))
Inorganics (2304-6740). Vol. 5 (2017), 2, p. Article no 37 .
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: density-functional theory, oxygen evolution electrocatalysis, exchange-correlation potentials, sensitized solar-cells, self-energy operators, visible-light, titanium-dioxide, electron-gas, electrochemical interface, hydrogen-production

Denna post skapades 2017-08-24.
CPL Pubid: 251369


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Institutioner (Chalmers)

Institutionen för fysik, Kemisk fysik (Chalmers)
Kompetenscentrum katalys (KCK)



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