Computational Design of Catalysts
and Energy materials Lab 

Over the past few decades, density functional theory (DFT) calculations have been widely used to find and develop materials for various purposes such as low price, high activity, and durability on diverse reaction conditions. Understanding the nature at atomic level makes possible to provide fundamental information from the bottom-up approaches for designing new types of materials.

Until now, many experimental approaches have used to “trial and error” method to identify and develop new materials. Owing to the high cost for experiments and the limitation of instrument, experimental approaches have experienced difficulties in massive material screening.

Recently, the time and cost for massive material screening with high accuracy have been sharply decreased due to the advances in performance of computer in accordance with Moore’s law. Therefore, there has been a great demand to “shorten the time for discovery and development of specialized materials in various research and industry fields” by using computational approaches.