Electrochemistry at electrified interfaces
Recently, a number of studies have found that electrochemical processes in batteries and electrolyzers are highly sensitive to the electrified solid-liquid interface. In addition, increasingly complex catalyst materials, such as carbon materials, single atom catalysts, 2D materials (MoS2, etc.) or semiconductors have been used. So far, adsorption energies of reaction intermediates have been used to rationalize catalyst activities on such materials, while the influence of the bias potential and solvation environment has been ignored. In this project, we develop and apply several techniques from continuum over classical approaches up to full first-principles machine learning to upscale quantum chemical calculations with Density Functional Theory towards a full representation of the solid-liquid interface and its realistic reaction environment.
- E. L. Clark† et al., Influence of Atomic Surface Structure on the Activity of Ag for the Electrochemical Reduction of CO2 to CO, ACS Catal. 2019, 9, 4006 - 4014.
- Y. Wu† et al., A Two-Dimensional MoS2 Catalysis Transistor by Solid-State Ion Gating Manipulation and Adjustment (SIGMA), Nano Lett. 2019, 19, 7293 - 7300.
- S. Ringe†* et al., Understanding cation effects in electrochemical CO2 reduction, Energy Environ. Sci. 2019, 12, 3001 - 3014.