First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study
Artikel i vetenskaplig tidskrift, 2017

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.


exchange-correlation potentials


sensitized solar-cells

electrochemical interface

oxygen evolution electrocatalysis


density-functional theory


self-energy operators


Anders Hellman

Kompetenscentrum katalys (KCK)

Chalmers, Fysik, Kemisk fysik

Baochang Wang

Chalmers, Fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)


2304-6740 (ISSN)

Vol. 5 2 Article no 37 -