To assess the influence of solvation effects, we included a single explicit water molecule in our models, interacting with the intermediates, similar to approaches used by Zhao and Carter and Nie et al. . Our model consists of a three-layer It is important to acknowledge certain limitations of this solvated model. Due to computational constraints, many-body finite-size corrections were not applied for this case, making this setup a proof of concept rather than benchmark-quality data. Memory limitations also prevented the use of larger supercells, as these exceed current computational capabilities (see SI for further details on computational cost and memory constraints).