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O: Fachverband Oberflächenphysik

O 60: Chemistry at Solid/Liquid Interfaces

O 60.1: Hauptvortrag

Mittwoch, 9. März 2016, 15:00–15:30, S052

First-principles photo-electrocatalysis beyond the computational hydrogen electrode — •Harald Oberhofer — Technische Universität München, Germany

First-principles based computational modelling assumes an ever increasing role in understanding and partly already optimising catalysts for photo-electrochemical reactions. The success of prevalent approaches like the computational hydrogen electrode (CHE) thereby relies largely on a numerical efficiency sufficiently high as to allow for large-scale screening of catalyst materials. Such efficiency arises out of well chosen descriptors that ideally condense the mechanistic understanding of the ongoing catalytic reactions at the solid-liquid interface.

In recent years, there is increasing evidence that this understanding needs further scrutiny. Critical aspects in this respect are the neglect of solvation effects, the assumption of pathways that exclusively proceed via proton-coupled electron transfer steps, and the neglect of any kinetic limitations in the CHE approach. In this talk I will review our recent activities in addressing these issues with detailed first-principles based multiscale modeling approaches. Thereby, in particular embedding approaches—both on the solid and the liquid side of the interface—have the potential for a refined description without sacrificing computational efficiency.