| Abstract Scope |
Recent studies in electrochemical reaction simulations have revealed the construction of Volcano plots and 2D contour plots based on a strong linear scaling relation between the adsorption energies of intermediate species. However, to maximize catalyst performance, it is crucial to identify outliers that do not follow the linear scaling relation. Particularly in the oxygen reduction reaction (ORR), a strong linear scaling relation between OH and OOH adsorption energies sets clear limits on catalyst activity. Overcoming these limits requires understanding how outliers arise and how researchers can control them. We will explore the fundamental assumptions and theories of electrochemical catalyst simulations and examine how Volcano plots and 2D contour plots are formed based on the linear scaling relation. We will investigate the impact of ensemble, electronic, and strain effects on adsorption energies and explore various possibilities for generating outliers that deviate from the linear scaling relation. |