Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Focus: Molecularly Functionalized Low-Dimensional Systems II - organized by Antonio Setaro, Carola Meyer, Aravind Vijayaraghvan and Matteo Mannini

CPP 12.8: Vortrag

Montag, 12. März 2018, 17:15–17:30, C 130

Proton Transport Through 2D Membranes — •Yun An¹, Agnieszka Kuc¹, Petko Petkov², and Thomas Heine¹ — ¹Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany — ²Faculty of Chemistry and Pharmacy, University of Sofia, 1164 Sofia, 1 James Bourchier Blvd., Bulgaria

Conventional membranes have been used for sieving atomic and molecular species, however, they have no subatomic selectivity. Recently, two dimensional (2D) crystals, such as graphene and hexagonal boron nitride (hBN), have been shown to be good candidates for hydrogen isotope sieving. Nevertheless, the mechanism of such a process has not been reported so far. Therefore, to understand the proton transport through 2D membranes is of great importance. Aiming at this, we have studied theoretically what happens with protons when introduced between 2D layers. Density functional theory (DFT) together with well-tempered metadynamics simulations was employed to study dynamics of proton transfer in between the layers. Our studies reveal that lattice vibrations are crucial for understanding the phonon calculations. While they can be well described using Born-Oppenheimer DFT based metadynamics simulations, static transition state calculations at the same level of theory lead to very high barriers that are unsuitable to describe the experimental observations.