Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Metal/Water Interfaces: Structure and Reactivity

O 10.7: Vortrag

Montag, 16. März 2015, 16:30–16:45, HE 101

Comparing density functionals in modeling electrode-electrolyte interfaces — •Sung Sakong and Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany

Atomistic modeling of electrode-electrolyte interfaces requires an accurate description of electrode-water interactions in which dispersion interactions play a crucial role. Because of the lack of van der Waals interactions in conventional density functionals, pair-wise semi-empirical corrections or non-local functionals with an approximated dispersion interactions are necessary to improve the descriptions of the interfaces. Tonigold and Groß [1,2] demonstrated that the RPBE+D3 [3] method reproduces adsorption properties of water layers and structural properties of liquid water correctly. We extend these studies to address electrode-electrolyte interfaces using both explicit and implicit water models. The implicit water model in which water is described by a polarizable dielectric continuum is assumed to act as a thermodynamic reservoir. This allows to quantify the contribution of the electrode potential and solvation effects on the water-electrode interaction. Formation enthalpies of simple adsorbates such as H, O or OH on Pt in the presence of an electrolyte are derived using a combination of explicit and implicit water models. Here, several density functionals with/without dispersion corrections will be compared.

[1] K. Tonigold and A. Groß, J. Comput. Chem. 33, 695 (2012)

[2] K. Forster-Tonigold and A. Groß, JCP 141, 064501 (2014)

[3] S. Grimme et al., J. Chem. Phys. 132, 154104 (2010)