Density Functional Theory for Green Chemical Catalyst Supported on S-Terminated GaN(0001)

A novel function of nitried-based semiconductor is successfully developed for organic synthesis, in which palladium supported on the surface of S-terminated GaN(0001) serves as a unique green chemical catalyst. In this study we determined the structure of Pd-catalyst supported on S-terminated GaN(0001) surface by means of the density functional theory (DFT) within a Local Density Approximation (LDA). The important role of S on the case of GaN substrate is to make the number of the valence electron to be close to 0, it happened same way for GaAs substrate.