Environmental issues and dependence on fossil fuels have triggered the worldwide energy transition towards next-generation technologies including photovoltaics, wind power generation, batteries for energy storage systems and electric vehicles, hydrogen production, hydrogen storage, fuel cells, and so on. To realize the so-called ‘carbon neutral’ energy transition, the development of advanced energy materials which should not only exhibit high efficiency and performance but also be eco-friendly and sustainable to overcome the limitations of current technologies is still needed. Recently, computational materials science has been regarded as an essential tool to investigate and establish the structure-property relationships for materials design with new or better functions. The number of successful examples of developing new energy materials based on computational materials science has been rapidly increased, which reflects the fact that the effective utilization of computational materials science becomes inevitable even in the renewable energy research field.

In this presentation, we will introduce an innovative way to design a superior oxygen reduction reaction (ORR) catalyst employing density functional theory (DFT), data analysis, and finally experimental synthesis and verifications. Using the high-throughput DFT calculations and subsequent data analysis, we screened metal candidates which can enhance the ORR activity when these metal candidates are doped and/or decorated on the 2D transition metal dichalcogenides. After successful synthesis of metal-doped 2D materials, systematic investigations utilizing electrochemical characterization and operando X-ray absorption spectroscopy measurements in addition to DFT calculations were performed to understand the structure-property relationships. These results may shed some light on future materials design for various energy technologies.