First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study
Review article, 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.
density-functional theory
oxygen evolution electrocatalysis
electrochemical interface
electron-gas
irst-principles
titanium-dioxide
Water splitting
Photoelectrochemistry
hydrogen-production
self-energy operators
sensitized solar-cells
exchange-correlation potentials
visible-light
Author
Anders Hellman
Competence Centre for Catalysis (KCK)
Chalmers, Physics, Chemical Physics
Baochang Wang
Chalmers, Physics, Chemical Physics
Competence Centre for Catalysis (KCK)
Inorganics
23046740 (eISSN)
Vol. 5 2 Article no 37 -Areas of Advance
Nanoscience and Nanotechnology
Energy
Materials Science
Subject Categories (SSIF 2011)
Physical Sciences
Chemical Process Engineering
Chemical Sciences
DOI
10.3390/inorganics5020037