Tohoku University · Materials Science
Professor Hitoshi Takamura's research lab specializes in computational materials science with a focus on proton conductors for solid oxide fuel cells. The lab investigates the atomic-scale mechanisms governing hydration behavior and proton transport in complex oxide materials, particularly Sc-doped BaZrO3, using advanced density functional theory calculations. Key research directions include understanding the correlation between local atomic structures, oxygen vacancies, and proton incorporation, as well as optimizing hydration energy and proton mobility for improved electrolyte performance. The lab aims to guide the rational design of high-performance oxide electrolytes for clean energy applications.
Figures are computed from collected data and may differ slightly.
It is necessary to elucidate the correlation between hydration properties and proton distributions in electrolytes as proton conductors to allow for further improvements in solid oxide fuel cells. In this study, the hydration properties of Sc-doped BaZrO3 (BZO) were investigated by means of density functional theory calculations capable of taking both the local structural configurations and the hydration levels into account. At a low hydration level, Sc-doped BZOs gained a negatively larger hydr
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