Aqueous solution-oxide interfaces have a critical role in many environmental, biological, and energy-relevant processes. In this talk, I shall discuss recent applications of deep neural network based molecular dynamics simulations to understand the structure and properties of aqueous electrolyte-metal oxide interfaces. Focusing on the interfaces of TiO2, a prototypical metal oxide known for its numerous applications in photocatalysis and electrochemistry, specific topics will include a characterization of the Electrical Double Layer at the TiO2-electrolyte interface under different pH conditions [1] and the effect of an external electric field on water dissociation at the interface [2].
[1] C. Zhang et al., Nature Commun., 15, 10270 (2024).
[2] C. Zhang et al., Proc. Natl. Acad. Sci. (2025); 10.1073/pnas.2505929122.
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