Energy Research: Computational Challenges
Published Online: 18 JAN 2011
Copyright © 2006 John Wiley & Sons, Ltd
Encyclopedia of Inorganic Chemistry
How to Cite
Batista, V. S. 2011. Energy Research: Computational Challenges. Encyclopedia of Inorganic Chemistry.
- Published Online: 18 JAN 2011
The emergence of photocatalytic solar cells based on semiconductor materials functionalized with earth-abundant transition metal complexes represent a promising development for the sustainable production of fuel from renewable resources (e.g., water). This article reviews recent advances in studies of nanoporous TiO2 thin films sensitized with manganese catalysts, with emphasis on recent computational work integrated with synthesis, electrochemistry, and spectroscopy. The resulting interdisciplinary approach addresses fundamental aspects that affect the overall efficiency of photocatalytic mechanisms, including proton-coupled electron transfer, rectification of interfacial electron transfer, and visible light absorption, providing guidelines for the design of novel photocatalytic materials for fuel production.
- solar cells;
- water splitting;
- artificial photosynthesis;
- molecular diodes;
- proton-coupled electron transfer