Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 96: Solid-Liquid Interfaces IV: Reactions and Electrochemistry
O 96.1: Vortrag
Donnerstag, 21. März 2024, 15:00–15:15, TC 006
How to exploit the electrochemical driving forces to understand electrochemical CO(2) reduction — •Georg Kastlunger1, Hendrik Heenen2, and Nitish Govindarajan3 — 1Technical University of Denmark, Fysikvej, Kongens Lyngby, Denmark — 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany — 3Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California, USA
The first-principles understanding of complex reaction mechanisms in electrocatalysis aids not only the discovery of improved catalytic materials but also the choice the ideal reaction environment for tailored products. For the latter, an appropriate understanding of the influence of the electrochemical driving forces, such as potential and pH, is key.
In my talk, I will present density functional theory-based studies on electrocatalytic reaction mechanisms with a special focus on electrochemical CO(2) reduction (eCO(2)R). I will describe how the combination of constant-potential DFT approachesI and transition state theory-based considerations allow us to explicitly study the potential and pH dependence of multistep reaction networks.II I will further discuss the kinetic characteristics of the competing elementary reactions within eCO(2)R and their consequences on the potential and pH response of the product selectivity.III
I. Kastlunger et al., J. Phys. Chem. C 122, 12771-12781 (2018).
II. Kastlunger et al., ACS Catal. 12, 4344-4357 (2022).
III. Kastlunger et al., ACS Catal., 13, 7, 5062-5072 (2023)
Keywords: Electrocatalysis; Electrochemical CO2 reduction; Grand-canonical DFT; Microkinetics