Data-driven Discovery of Electrocatalysts

Although recent advances in modern computational methodologies, the rational design of electrocatalysts remains a formidable challenge. This difficulty arises primarily from two factors : (1) the intrinsic complexity of electrode processes associated with the reactions of interest, such as hydrogen evolution reaction or oxygen evolution reaction, and (2) the insufficient availability of detailed microscopic mechanistic insights of these electrode processes. In this essay, a simple data-driven approach is presented with the aim of reducing the time-consuming trial-and-error phases in the optimisation of electrocatalyst synthesis, thereby allowing greater time on elucidating the fundamental questions why the materials identified through data-driven approaches exhibit better electrochemical properties.