S. Ohta

Mechanism of Fast Proton Conduction in Layered Solid Electrolytes by Machine-Learning Molecular Dynamics

We present the proton conduction mechanism in a layered solid electrolyte (Mg,H)-doped FeOCl, which exhibits a high proton conductivity of approximately 10 mS cm -1 at 393 K under anhydrous conditions, using density functional theory (DFT) calculations and molecular dynamics simulations based on machine-learning...