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

Abstract

Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are maintained at different potentials. To correctly compute the effect of an external bias potential applied to truly semi-infinite surfaces, we combine Density Functional The- ory (DFT) and Non-Equilibrium Green’s Functions (NEGF) methods. This framework allows for the out-of-equilibrium calculation of forces and dynamics, and directly correlates to the chemical potential of the electrodes, which is the one introduced experimentally. In this work, we apply this methodology to study the electronic properties and atomic forces of one water molecule at the interface of gold surface. We find that the water molecule tends to align its dipole moment with the electric field, and it is either repelled or attracted to the metal depending on the sign and magnitude of the applied bias, in an asymmetric fashion.

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Publication details

The article was received on 16 May 2017, accepted on 03 Oct 2017 and first published on 11 Oct 2017


Article type: Edge Article
DOI: 10.1039/C7SC02208E
Citation: Chem. Sci., 2017, Accepted Manuscript
  • Open access: Creative Commons BY license
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    Bias-dependent local structure of water molecule at a metallic interface

    L. Pedroza, P. Brandimarte, A. R. Rocha and M. V. Fernandez-Serra, Chem. Sci., 2017, Accepted Manuscript , DOI: 10.1039/C7SC02208E

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