Electrode potential dependent desolvation and resolvation of germanium(100) in contact with aqueous perchlorate electrolytes

Physical Chemistry Chemical Physics : PCCP
Fang NiuAndreas Erbe

Abstract

The electrode potential dependence of the hydration layer on an n-Ge(100) surface was studied by a combination of in situ and operando electrochemical attenuated total reflection infrared (ATR-IR) spectroscopy and real space density functional theory (DFT) calculations. Constant-potential DFT calculations were coupled to a modified generalised Poisson-Boltzmann ion distribution model and applied within an ab initio molecular dynamics (AIMD) scheme. As a result, potential-dependent vibrational spectra of surface species and surface water were obtained, both experimentally and by simulations. The experimental spectra show increasing absorbance from the Ge-H stretching modes at negative potentials, which is associated with an increased negative difference absorbance of water-related OH modes. When the termination transition of germanium from OH to H termination occurs, the surface switches from hydrophilic to hydrophobic. This transition is fully reversible. During the switching, the interface water molecules are displaced from the surface forming a "hydrophobic gap". The gap thickness was experimentally estimated by a continuum electrodynamic model to be ≈2 Å. The calculations showed a shift in the centre of mass of the interface...Continue Reading

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Citations

Apr 15, 2020·Physical Chemistry Chemical Physics : PCCP·Aleksandar R ZeradjaninFabio La Mantia
Apr 17, 2021·Physical Review Letters·F DeißenbeckS Wippermann

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