Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 36: Posters: Bio/organic Molecules on Surfaces, Graphene, Solid/liquid interfaces, Metal Substrates, Electronic Structure Theory

O 36.102: Poster

Dienstag, 1. April 2014, 18:30–22:00, P1

CPMD simulations of liquid Sn anodes for solid oxide fuel cells — •Sebastian Gsänger, Jakub Goclon, and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

Liquid Sn is a very promising material for anodes in solid oxide fuel cells due to its high robustness toward sulfur contaminations in the gas feed. Very little is known about the bulk and surface chemistry of liquid Sn. Using Car-Parrinello Molecular Dynamics (CPMD) simulations we studied first the structural and dynamic properties of the liquid Sn itself and of dissolved oxygen, sulfur and hydrogen atoms. Subsequently, slabs of liquid Sn were used and the influence of the surfaces on the distribution and diffusion of the impurity atoms was studied. Finally, first molecular dynamics simulations on the interaction of hydrogen and methane gas phase molecules with the liquid Sn surfaces were performed.