Dong‐Hwa Seo
Ulsan National Institute of Science and Technology · Engineering
서동화 교수의 연구실은 전이금속 산화물과 리튬 전이금속 산화물의 전자구조 및 전기화학적 거동을 밀도함수이론 기반의 정밀 계산을 통해 규명하는 데 초점을 맞추고 있습니다. 특히, 산소 이온 이동, 리튬 이온의 이동성 및 전도성 향상을 위한 다성분 전이금속의 상호작용 메커니즘을 원자적 수준에서 분석하며, 고성능 배터리 소재 설계에 기여하고자 합니다. 이는 에너지 저장 및 변환 기술의 핵심 소재 개발에 기여하는 연구입니다.
Figures are computed from collected data and may differ slightly.
Transition-metal (TM) oxides play an increasingly important role in technology today, including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic structure near the Fermi level are critically important for their properties. We propose a first-principles--based computational methodology for the accurate prediction of oxygen charge transfer in TM oxides and lithium TM (Li-TM) oxides. To obtain accurate electr
The in-depth study of the multicomponent effect on the structural and electrochemical properties of olivine cathodes is conducted using state-of-the-art first-principles calculations. The distribution of multiple transition metals in olivine structure alters local crystal structure and electronic structure, affecting its kinetic and thermodynamic properties. We find that local structure change, such as the reduced Jahn−Teller effect of Mn, significantly enhances both Li mobility and electron (po
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