Molecular modeling of the proton density distribution in a water-filled slab-like nanopore bounded by Pt oxide and ionomer

- In vacuo DFT simulations for PtO showed formation of surface dipoles at zero net charge.
- Classical MD simulations showed proton distribution on a PtO/H2O/ionomer interface.
- A proton peak develops on the uncharged PtO surface due to the oxide layer dipole.
- The proton peak is not described by the conventional electric double layer models.
- The effects of pore structure and charge were studied on the proton peak development.