Roles of Water Structure at Electrode/Electrolyte Interface on Catalysis

Using AIMD and ML potential to study the water structure at electrode/electrolyte interfaces at different electrode potentials.

Using ab initio molecular dynamic and machine learning potential to study the effect of electrode potential on the water structure at electrode/electrolyte interfaces. These water layer structure could significantly effect the catalysis peformance and the stability of catalyst under the working condition. Currently, we focus on three different topic of the water layer structure.

  1. The role of water structure on the diffusion/adsorption of reactants on the active site of Single Atomic Catalyst (SAC).
  2. The effect of water structure on the electrochemical reaction on Single Atomic Catalyst (SAC).
  3. The effect of water structure on the stability of Single Atomic Catalyst (SAC).
Fig. 1. Schematic of the electrode/electrolyte interface [1].

References

[1]. Marcel Schreier, Paul Kenis, Fanglin Che, and Anthony Shoji Hall, ACS Energy Lett. 2023, 8, 9, 3935–3940