Probing electrochemical processes at surfaces and interfaces by a combination of ab-initio simulations and in-situ characterizations

Electrochemical processes are ubiquitously seen in industrial applications, and it is often playing crucial roles in the device functionalities, yet, obtaining precise microscopic information of such processes are still very challenging due to the complex nature of the problems.

In this presentation, we will discuss how a combination of ab-initio simulations and in-situ characterizations could be used to access to such information and how one could reduce uncertainty in interpreting the experimental data. The key is to use ab-initio simulations as link between multiple observables that are not linearly dependent each other, which may be used to avoid a misinterpretation due to accidental agreement on one observable. We will show the examples based on oxidation of III-V semiconductor surfaces induced by water and oxygen.