Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations
Hyuna Kwon,
Marcos F. Calegari Andrade,
Shane Ardo
et al.
Abstract:Improved understanding of proton transfer in nanopores is critical for a wide range of emerging applications, yet experimentally probing mechanisms and energetics of this process remains a significant challenge. To help reveal details of this process, we developed and applied a machine learning potential derived from first-principles calculations to examine water reactivity and proton transfer in TiO 2 slit-pores. We find that confinement of water within pores smaller than 0.5 nm imposes strong and complex eff… Show more
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