Article ID: 2018-0045
In the supported metal catalyst, where the metal nanoparticle is highly dispersed on the support surface, the metal–surface interaction plays an important role in determining catalytic activity by suppressing particle aggregation and influencing frontier orbitals via interaction between metal particle and surface. First principles calculation is useful in understanding and predicting the nature of the metal-surface interaction. However, in the plane-wave DFT method of the slab model, which is widely used for theoretical study of surface systems, powerful analysis methods of electronic structure have not been proposed. Also, the use of the hybrid DFT and post Hartree-Fock methods is still difficult for a realistic slab model. To solve these problems, we developed the analysis method based on molecular orbital–band interaction, and the embedded cluster model incorporating periodic electrostatic potential. In this review, we describe an overview of these methods and their application examples to Rh/AlPO4 and Rh/Al2O3 systems.
