Beyond the computational hydrogen electrode?
Rump session chaired by
University of Jyväskylä, Finland
Tuesday 10th of July, from 5pm onwards
(the session continues until the chair closes it, but not later than 7pm)
Electrode potential is the single most important parameter and control variable in electrochemistry. While experimentally simply to apply by turning a knob, including the electrode potential in first principles has been difficult and many approaches have been suggested during the last 20 years. The most widely adopted approach to incorporate the electrode potential in first-principles simulations is the computational hydrogen electrode (CHE) suggested by Jens Nørskov and others in 2004. CHE is simple to use, requires no modifications to the underlying codes, and is a useful tool for predicting thermodynamic trends as a function of the electrode potential. There are, however, cases where one would like to overcome the restrictions of CHE and there are several other approaches to include the electrode potential in first-principles calculations. In this rump session we address the uses and limitations of CHE and discuss other possible approaches beyond CHE. The topics include (but are not restricted to):
- (Absolute) electrode potentials
- Computational hydrogen electrode: origin, uses and limitations
- Other methods: effective-screening method, double-reference method, hydrogen addition, explict charging of the simulation cell and reference electrodes, hydrogen adsorption, Green function methods, solvent-jellium model…
- Electrochemical kinetics and thermodynamics in different schemes
- Grand canonical DFT
- Treating proton-coupled electron transfer reactions
After a short introductory presentation, the floor is open for discussion. The chair invites all interested attendees to join the discussion on how to treat the electrified interfaces and the electrode potential in first-principles simulations. The attendees are encouraged to prepare short presentations, monologues etc. to contribute to the topics and spark up the conversation.