Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session K17: Kinetics & Dynamics in Surfaces, Interfaces, and Thin Films
8:00 AM–11:00 AM,
Wednesday, March 7, 2018
LACC Room: 306A
Sponsoring Units: DCMP DMP
Chair: Brad Conrad, SPS
Abstract: K17.00002 : Computational Approach to Water Adsorption on TiO2-Anatase(101): Insights from Periodic Slab and Embedded Cluster Calculations*
8:12 AM–8:24 AM
(Chemistry, Carl von Ossietzky University)
The efficient splitting of water nowadays represents one of the major scientific challenges. To further progress within this research field, an understanding of the elementary mechanisms is crucial.
The initial step of this reaction comprises the adsorption of a water molecule on the catalyst's surface. As a model system, we utilize the titania-anatase (101) surface. This modification is well known for its enhanced photocatalytic activity compared to the TiO2-rutile phase  and it is furthermore applied as a protective layer for photoanodes.
We use periodic slab calculations based on the GTO-LCAO approach and density functional theory to characterize the adsorption sites and surface behavior. These results constitute the basis for an embedded cluster approach, that allows for a precise calculation of the energetics of the adsorption process using post-HF methods.
 L. M. Peter, K. G. U. Wijayantha, ChemPhysChem 15, 1983 (2014).
 V. Etacheri, C. Di Valentin, J. Schneider, et al., J. Photochem. Photobiol. C: Photochem. Rev. 25, 1 (2015)
 B. Mei, T. Pedersen, P. Malacrida, et al., J. Phys. Chem. C 119, 15019 (2015).
*We thank the DFG for financial support through its Priority Program "Fuels Produced Regeneratively Through Light-Driven Water Splitting" (SPP 1613).
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