Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 59: Solid-liquid interfaces: Reactions and electrochemisty IV (joint session O/CPP)
CPP 59.4: Vortrag
Mittwoch, 14. März 2018, 17:30–17:45, MA 144
Band alignment at semiconductor/water interfaces using explicit and implicit descriptions for liquid water — •Nicolas Hörmann1, Zhendong Guo2, Francesco Ambrosio2, Oliviero Andreussi1, Alfredo Pasquarello2, and Nicola Marzari1 — 1Theory and Simulation of Materials (THEOS) and MARVEL, EPFL, Lausanne, Switzerland — 2Chair of Atomic Scale Simulations (CSEA) and MARVEL, EPFL, Lausanne, Switzerland
We compare the band alignment of several semiconductor/water inter- faces for GaAs, GaP, CdS and TiO2 as determined from explicit water ab-initio molecular dynamics simulations based on density functional theory (DFT) to results obtained within a DFT + implicit solvation model (SCCS) [1] as implemented in ENVIRON. It has been demonstrated that solvation effects are an important ingredient to describe the interface energetics in electrochemical systems adequately [2,3], however, it is still unclear how the choice of the explicit water molecules included affects the computational results. This work will allow us to estimate the expected errors of using implicit solvation models, with and without thermodynamic sampling and can serve as a guideline for the amount of interfacial water that should be treated quantum mechanically. [1] O. Andreussi, et al., J. Chem. Phys. 136, 064102 (2012); [2] L. Sementa, et al., Catal. Sci. Technol., 6, 6901-6909 (2016); [3] J. Huang , N. Hörmann, et al. submitted to Nature Materials (2017), under review