Using first principles-based computational chemistry we propose a design concept of highly functional materials for energy system applications. To fill up material (size and shape) and temporal (reaction time) gaps we develop multi-functional computing by combining quantum mechanics with statistical formalism. This presentation clearly shows atomic level description of the catalysis for oxygen reduction and evolution reactions carried out by novel solid surfaces, and analyze key issues hindering its wide commercialization. Furthermore we predict how to overcome such challenges and develop more active and durable catalysts beyond the conventional materials. In addition, we suggest bandage engineering approach to improve interaction with sunlight of oxides such as zirconia and perovskites. It is lucidly provided that optimized oxygen defect level substantially enhance the efficiency for hydrogen generation and oxygen evolution by the materials. As the last topic, we show how to advance MOF for better capture toxic chemicals released by accidental leakage to open air. High throughput computational screen of metal elements and ligands are performed extensively and accurately to optimize the performance.

First principles-based computational design concept for highly functional materials for energy systems

253rd National Meeting (2017)

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