Simulations for Photocatalytic Materials

It has been already known that photocatalysts can provide a potential strategy to solve the serious energy and environmental crises, because these materials can not only directly convert solar energy into usable or storable resources but also decompose organic pollutants under solar light irradiation. In essence, the prerequisite for the design principles is the comprehensive understanding on the photoinduced charge carrier behaviors such as light absorption, charge carrier dynamics, and photocurrent generation, which are at the center for the development of novel photocatalysts. In this chapter, calculation and simulation methods for photocatalytic reactions are discussed, such as the band structure, photoresponsivity and photocurrent, and localized surface plasmon resonant.