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O: Fachverband Oberflächenphysik
O 27: Solid-Liquid Interfaces: Reactions and Electrochemistry I
O 27.6: Vortrag
Dienstag, 18. März 2025, 11:45–12:00, H4
Effect of water on the diffusion barriers of Sad on Cu(100) and Ag(100): DFT-calculations — •Falk Wendorff, Sönke Buttenschön, and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, 24098 Kiel, Germany
Diffusion of adatoms at the electrochemical interface is affected by the electrolyte in various ways. Here we focus on the effect of pure water at the pzc on the diffusion barriers within Transition State Theory. Due to the dynamics of the H2O molecules in liquid water the process is complicated to simulate. We have investigated the diffusion of a sulfur adatom on Cu(100) and Ag(100) surfaces in the presence of water using explicit water molecules in DFT simulations. The calculations have been carried out with PWscf and PWneb from Quantum ESPRESSO [1]. We have started from initial water layers generated by the Water Structure Creator by Dávila López et al. [2] and performed subsequent MD simulations of the water molecules at fixed sulfur and substrate positions. The results show that water lowers the diffusion barriers of sulfur on the metal surfaces compared to the interface versus vacuum.
Funded by the Deutsche Forschungsgemeinschaft project 504552981.
[1] P. Giannozzi et al., J. Phys. Condens. Matter 21, 395502 (2009), ibid. 29, 465901 (2017).
[2] A. C. Dávila López et al., J. Chem. Phys. 155, 194702 (2021).
Keywords: water interface; diffusion; DFT; molecular dynamics