| Abstract Scope |
The state-of-art density functional theory (DFT) calculation methods have greatly contributed to mechanism investigations and efficient developments of various catalytic materials with the high accuracy in energy predictions. On the contrary to the catalytic materials having homogeneity and metallicity, the largely variable catalytic activities of semiconductors and heterogeneous nanomaterials have not been well understood so far. Therefore, it is very challenging to rationally design wide-gap oxide catalysts or heterogeneous catalysts having complex geometry. Recently, I have developed a new theoretical model to explain the large variations of photoelectrochemical and electrocatalytic activities of semiconductors with doping, defect equilibria, and metal particle decorations. In this talk, I will present how I took the effects of nanomaterials geometries, Fermi-level variations, and interface defects into accounts for highly active and durable catalysts designs. In addition, a new material design principle of metal-semiconductor junctioned systems for enhanced selectivity of target reactions will be presented. |