Dresden 2014 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 3: Focus Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale I (jointly with O)

DS 3.6: Vortrag

Montag, 31. März 2014, 12:30–12:45, TRE Ma

Towards First-Principles Modeling of Solvent Effects in Photo-Catalytic Water Splitting — •Stefan Ringe, Harald Oberhofer, Sebastian Matera, and Karsten Reuter — Technische Universität München, Germany

In the context of solar energy conversion the search for new materials for photo-catalytic water splitting has received new impetus. While in general powerful, computational screening approaches are struggling with the complexity of the underlying physical processes at the solid-liquid interface. Recent work points in particular at the necessity to include at least an efficient description of solvent screening effects to compute meaningful descriptors even in simple computational hydrogen electrode approaches. To this end, we present an implementation of the modified Poisson-Boltzmann (MPB) implicit solvation model in the highly parallel and numerically efficient all-electron DFT code FHI-aims. Optimally integrating into this code environment, we solve the MPB equation in a novel approach based on an expansion of the electrostatic potential in the localized basis functions of FHI-aims. In contrast to common numerical multi-grid solvers this approach can directly make use of the optimized integration schemes used to reach self-consistency and removes the need for numerical interpolation between different grids. We demonstrate the approach and its efficiency for a range of molecular test systems, and show first results for catalytic water splitting on gold nano-clusters.