Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 11: Topical session (Symposium MM): Hydrogen in Materials
MM 11.2: Topical Talk
Montag, 12. März 2018, 16:15–16:45, H 0107
Hydrogen interaction with metal substrates studied from first principles — •Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany
The interaction of hydrogen with metals is of great technological importance in different areas such as hydrogen storage or H2 production and heterogeneous catalysis. First-principles electronic structure calculations based on density functional theory (DFT) represent a reliable tool to elucidate atomistic details of the structures and processes resulting upon the hydrogen-metal interaction, but also to identify the underlying electronic factors determining the interaction strength. In this talk, I will illustrate this using several examples.
The subsurface penetration of hydrogen on precovered surfaces has been studied using ab initio molecular dynamics simulations [1] showing that concerted processes can significantly ease the absorption of hydrogen. It will furthermore be shown how the interaction of hydrogen with metal surfaces can be tuned by changing the structure and/or composition of bimetallic surfaces [2]. Finally, I will also briefly sketch the important role of metal-hydrogen interactions at electrochemical interfaces relevant for energy storage and conversion [3].
[1] S. Sakong, C. Mosch, A. Lozano, H.F. Busnengo, and A. Groß, ChemPhysChem 13, 3467 (2012).
[2] S. Sakong, J.M. Fischer, D. Mahlberg, R.J. Behm and A Groß, Electrocatal. 13, 530 (2017).
[3] A. Groß, F. Gossenberger, X. Lin, M. Naderian, S. Sakong, and T. Roman, J. Electrochem. Soc. 161, E3015 (2014).