CHAPTER 10: Photoelectrochemical Water Splitting: A First Principles Approach

Photoelectrochemistry is discussed from a first-principles point of view. The chapter reviews four important aspects that play a significant role in photoelectrochemistry. These are (i) the capture of photons, (ii) electron-hole separation, (iii) charge transfer, and finally the production of a chemical fuel by means of a (catalytic) reaction. What insights can we expect from first-principles calculations? In the chapter, several examples from the research literature, where first-principles results have been able to explain measurements, are given. However, there are also several examples where theory calculations have gone from being explanatory to be predictive. The later underscores the future role of first-principles methods in photoelectrochemistry.