Long-Range Proton and Hydroxide Ion Transfer Dynamics at Water/CeO₂ Interface in Nanosecond Regime: Reactive Molecular Dynamics Simulations and Kinetic Analysis

Taro Kobayashi,Tatsushi Ikeda,Akira Nakayama

Chemical Science（2024）

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摘要

The structural properties, dynamical behaviors, and ion transport phenomena at the interface between water and cerium oxide are investigated by reactive molecular dynamics (MD) simulations employing neural network potentials (NNPs)....

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Long-Range Proton and Hydroxide Ion Transfer Dynamics at Water/CeO2 Interface in Nanosecond Regime: Reactive Molecular Dynamics Simulations and Kinetic Analysis

Long-Range Proton and Hydroxide Ion Transfer Dynamics at Water/CeO₂ Interface in Nanosecond Regime: Reactive Molecular Dynamics Simulations and Kinetic Analysis