SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 64: Poster: Graphene

O 64.3: Poster

Mittwoch, 29. März 2023, 18:00–20:00, P2/EG

DFT study on the ORR mechanism on carbon nitride materials — •Jana Koenigsdorff, Changbin Im, Björn Kirchhoff, and Timo Jacob — Ulm University, Institute of Electrochemistry, D-89081 Ulm

Polymeric carbon nitrides (PCNs) have rapidly gained attention over the last years due to their promising physicochemical properties.^[1] With their adjustable narrow bandgap and high visible light responsivity, PCNs are considered as promising potential photo-(electro)-catalysts for various industrial processes such as H₂O₂ formation or CO₂ reduction.^[2][3] However, numerous structural and photophysical properties of this material class are not completely understood and hinder in-depth comprehension of the reaction pathways.^[2] Most simulation studies that attempted to gain a deeper insight into the reaction mechanisms were based on simple, highly ordered PCN models.^[1] However, PCNs obtained by thermal processes often exhibit inhomogeneity and a variety of micro-structural motifs.^[2] In this study, we therefore perform DFT calculations to investigate the mechanism of H₂O₂ formation with various PCN models of different degrees of condensation and structural composition in order to screen a wide range of adsorption sites. We are convinced that with this approach, we can establish structure-reactivity relationships that can be used to derive understanding-driven material optimization strategies.

[1] Wei, Z. et. al., Energy Environ. Sci. 11 (2018) 2581 - 2589. [2] Lau, V. Lotsch, B., Advanced Energy Materials 12 (2022) 2101078. [3] Xia, Y. et. al., ChemSusChem 13 (2020) 1730 - 1734.