Erlangen 2018 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 5: X-Ray and XUV Spectroscopy (joint session MO/A)

MO 5.2: Vortrag

Montag, 5. März 2018, 14:30–14:45, PA 2.150

Solving the Graphene Oxide Puzzle - a TDDFT-XAS Study — •Fabian Weber, Jian Ren, Tristan Petit, and Annika Bande — Helmholtz-Zentrum Berlin

Graphene Oxide (GO) quantum dots and its derivatives have proven to be a resource efficient material for photocatalytic water splitting. Due to the amorphous nature of GO derived materials, it has however not been possible yet to fully understand what structural features are allowing the catalytic reaction.

Since X-Ray spectroscopy is a standard technique to identify neighbouring functionalities in a very selective way, we developped a time-dependent density functional theory (TDDFT) approach to probe the constitution of single specific atoms in model systems in a meaningful way. Since these localized Carbon K-edge XAS-spectra have shown to be specific up to about 3 chemical bonds, we may use a multitude of model systems of relatively small size to generate a surrounding-specific database of several unique functionalization patterns.

In this talk we show how systematic comparison of this database of several hundreds of different surrounding-specific XAS spectra with experimental data leads to a straightforward method to gain insights on structural features of amorphous materials.