Electronic structure analysis of interface between support surface and cocatalyst for water splitting layer photocatalyst by DFT method

The electronic structures of cocatalyst/photocatalyst interface (NiOx/K2La2Ti3O10) used for water splitting were investigated by the two-dimentional surface model DFT calculations. The difference in electronic states at the interface between the cocatalyst and photocatalyst was characterized in terms of the crystal faces of support photocatalyst. This result explains the difference in mobility of the photoexcited electron from the support photocatalyst to the cocatalyst between two different crystal surfaces of photocatalyst.