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Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 31: Heterogeneous Catalysis: Theory

O 31.7: Talk

Tuesday, March 8, 2016, 12:00–12:15, S053

Decomposition of formic acid on Pd-Au surfaces — •Holger Euchner, Jan Kucera, and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm/Germany

Pd-based catalysts have shown promising activity towards heterogeneous [1] and electrochemical [2] dehydrogenation of formic acid (FA), envisioned to be integrated into future H2 energy technologies. However, the performance of current catalysts so far has not met the technological demands and, unfortunately, rational strategies towards better catalysts are not easy to establish. This is, despite the apparent simplicity of the overall reaction, mainly due to complexity of FA decomposition.

To provide insight into underlying mechanisms and potential for improvement, we have conducted a computational study of the decomposition of FA on Pd-based surfaces. Using dispersion corrected periodic density functional theory (DFT-D3), the effect of replacing sub-surface Pd by Au is investigated. The impact of changing electronic structure on the decomposition pathway of FA, caused by the vertical ligand effect, is studied and discussed with respect to desired dehydration and undesired dehydrogenation reaction. In a further step, to approach a more realistic modeling, the effect of hydrogen as a co-adsorbent, being at the same time a reaction intermediate, is studied.
[1] Grasemann et al., Energy Environ. Sci. 5, 8171 (2012).

[2] Jiang et al., Phys. Chem. Chem. Phys. 16, 20360 (2014).

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