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Energy Research: Computational Challenges

  1. Victor S. Batista

Published Online: 18 JAN 2011

DOI: 10.1002/0470862106.ia812

Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

How to Cite

Batista, V. S. 2011. Energy Research: Computational Challenges. Encyclopedia of Inorganic Chemistry. .

Author Information

  1. Yale University, New Haven, CT, USA

Publication History

  1. 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.


  • photocatalysis;
  • solar cells;
  • water splitting;
  • artificial photosynthesis;
  • molecular diodes;
  • proton-coupled electron transfer