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Understanding the local structure of water at the interfaces of metallicelectrodes is a key problem in aqueous-based electrochemistry. Nevertheless, arealistic simulation of such setup is challenging, particularly when theelectrodes are maintained at different potentials. To correctly compute theeffect of an external bias potential applied to truly semi-infinite surfaces,we combine Density Functional Theory (DFT) and Non-Equilibrium Green'sFunctions (NEGF) methods. This framework allows for the out-of-equilibriumcalculation of forces and dynamics, and directly correlates to the chemicalpotential of the electrodes, which is the one introduced experimentally. Inthis work, we apply this methodology to study the electronic properties andatomic forces of one water molecule at the interface of gold surface. We findthat the water molecule tends to align its dipole moment with the electricfield, and it is either repelled or attracted to the metal depending on thesign and magnitude of the applied bias, in an asymmetric fashion.

Bias-dependent local structure of water molecule at a metallic interface