A new scheme has been developed to compute the potential of zero charge of Pt(111) water interface using density functional theory based molecular dynamics. In this scheme, the deprotonation free energy of an aquoues hydronium is used as reference, as developed previously, for converting to the standard hydrogen electrode (SHE) scale. An extra step of aligning the electrostatic potential of bulk water is taken to avoid expensive free energy calculation in the interface model so that the PZC (vs SHE) can be determined from a MD run of 5~10 ps. We expect that this method can be readily extended for determing band alignment of many metal or semiconductor aqueous interfaces.

Aligning electrochemical energy levels at metal/water interfaces using DFTMD

251st National Meeting (2016)

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