DPG Phi
Verhandlungen
Verhandlungen
DPG

Regensburg 2019 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 36: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge V (joint session O/CPP/DS/TT)

CPP 36.6: Vortrag

Mittwoch, 3. April 2019, 12:15–12:30, H9

Swipe left for water molecules? - Implicit vs explicit descriptions of liquid water at interfaces. — •Nicolas Hörmann1, Oliviero Andreussi2, and Nicola Marzari11Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland — 2Department of Physics, University of North Texas, Denton, TX 76207, USA

We present a study of relevant electrochemical interfaces, such as semiconductor-water and metal-water interfaces based on periodic density functional theory (DFT) calculations with the interface modelled with different degrees of complexity. Water at metallic surfaces is modelled within the self-consistent continuum solvation scheme (SCCS) [1] with explicit application of a potential which allows the comparison of pH dependent properties with experimental results [2,3]. In the case of semiconductors, different amounts of interfacial water are substituted with implicit solvent and observables such as the measured band alignment are obtained from thermal averaging over molecular dynamics snapshots. We find that it is necessary and sufficient to include strongly bound interfacial water molecules (dissociated or not) explicitly and replace the rest with an implicit model, in order to obtain consistent results with all-explicit simulations [4]. Based on these result we simulate the surface Pourbaix diagrams of the most stable surfaces of GaAs, GaN, GaP, CdS and anatase and rutile TiO2.

[1] J. Chem. Phys. 136, 064102 (2012); [2] Nat Commun. 9, 3117 (2018). [2,3] NH (2018) submitted

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2019 > Regensburg