Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 38: Metal substrates: Adsorption of atoms and inorganic molecules

O 38.6: Talk

Tuesday, March 13, 2018, 15:15–15:30, MA 144

Effect of polymer coating on H2 adsorption/desorption on Palladium nanoparticles — •Lucy Cusinato and Anders Hellman — Department of Physics, Chalmers University of Technology, Göteborg, Sweden

Palladium-based materials have been known for their capacity to form hydride phases, making them good candidates for hydrogen storage applications. These applications rely on two fundamental features of metallic palladium: the ability to dissolve hydrogen to form stable hydride and the possibility to easily release the stored hydrogen. Efforts have been made to improve the storage capacity and kinetics, either by modification of the metallic core or by varying the environment of the palladium material. Experimentally, the presence of metal-organic frameworks or polymers has been shown to improve the kinetics of hydrogen storage. Here, we study this phenomenon from a theoretical (using DFT) point of view in close collaboration with experimentalists. The behavior of palladium and palladium hydride nanoparticles towards H2 adsorption and desorption, with and without polymer (PTFE, PVDF and PMMA) coating, is studied. A particular focus is set on how to model this kind of nanoparticle/polymers systems for the case of bare and hydride palladium. Stability of palladium hydride nanoparticles is studied, as well as different types of interaction at the Pd-polymer interface. These results are then used to shed light on how the presence of polymers, and the existence of a palladium/polymer interface, can affect the kinetics and thermodynamics of the system in order to facilitate H2 adsorption and desorption processes.