2021

Melander, Marko M.; Laurila, Tomi T.; Laasonen, Kari

Electrochemistry and electrocatalysis are at the forefront of many technological fields related to solving the grand challenges encountered in advanced energy solutions, personalized medicine, and environmental issues. To improve upon existing electrochemical technologies in a rational way, understanding and controlling the atomic scale properties of the electrochemical interface is vital. The structure of the solvent next to the electrode can be expected to be different with metals and carbonaceous materials due to differences in location of the image plane and chemical interactions. If the electrode material used in the experiments is a single crystal metal, such as Pt(111) or Pt(100), its structure is relatively easily simulated by slab calculations with periodic boundary conditions. Many of the practically important electrochemical reactions proceed via an inner sphere route and therefore involve specific interactions between the electrode and the redox species in question.