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»ã±¨ÄÚÈݼò½é£ºDue to the development of high performance clusters (HPC), computational modelling and calculations become more and more powerful in materials design and development. In this talk, several examples will be presented to demonstrate the power of computer-aided materials design (CAMD), particularly focusing on the design of new photocatalysts for water-splitting, which is a promising approach to harvest solar energy and produce hydrogen fuel. Specifically, I will introduce the searching of minority surfaces of TiO2 for CO2 conversion and the design of TiO2/Metal/Graphene multijunctions. Through the calculations of electronic structures of semiconductors, promising photocatalysts can be identified from high throughput screening with the aid of computational calculations. Further, through calculating the free energy changes associated with the elementary reactions, rate-determined steps will be identified during water splitting as a guideline for systematic design of novel catalysts. Using the examples from our practice, this talk will demonstrate the capacity of CAMD strategy for the design of high performance catalysts. Time-dependent first principle calculations will be employed to understand the behavior of ultrafast processes involved in photocatalysis.
