Constant-Potential MD with Neural Network Potentials Reveals Cation Effects on CO<sub>2</sub> Reduction at Au-Water Interfaces.

This thermodynamic consistency with experimental bulk water density provides critical validation of our force field parameters and simulation protocol. Unlike previous findings by Cheng et al., which showed an increase in the first peak intensity at increasingly negative potentials, our results do not reveal a clear trend correlating density peak heights with applied potential.

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