Solving Electrochemistry Puzzles by First-Principles Multi-Scale Modeling

  • TH Department Online Seminar
  • Date: Aug 11, 2022
  • Time: 03:00 PM (Local Time Germany)
  • Speaker: Prof. Stefan Ringe
  • Korea University, Department of Chemistry, Seoul, Republic of Korea
  • Location:
  • Room: Meeting ID: 937 8957 7897 | Passcode: 796923
  • Host: TH Department
Solving Electrochemistry Puzzles by First-Principles Multi-Scale Modeling
Electrochemistry has become the most-promising prospect towards a sustainable energy landscape. Still, most processes have not been optimized to a level that could compete with fossil fuels. Consequently, substantial optimization of electrode materials, electrolytes and electrochemical cells is required on all size scales to quickly reach the industrially desired performance.

Here we present, how computational modeling based on first-principles can make a significant contribution to achieving this goal. Starting from a basic understanding of electrochemical reaction thermodynamics from a quantum chemical perspective, we highlight the importance of the electric double layer in linking the atomistic to a macroscopic scale. By analyzing a wide range of catalysts exemplarily for the electrochemical reduction of CO2, we derive general descriptors for electrochemical activity and selectivity which can be used to computationally screen materials in a high-throughput manner. Further, we discuss the role of mass transport and kinetics at the example of CO2 reduction and stress the importance of the interplay between different time and size scales. Finally, results are presented from experimental collaborations that can help to further solve the multi-scale challenge in electrochemistry.

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