Cover photo, Nano Energy Vol. 29, 2016

How can theory and simulation drive fuel cell electrocatalysis?

The motivationElectrocatalysis is the enabling discipline to unlock the tremendous potential of electrochemical technologies like batteries, fuel cells or electrolyzers. Fundamental research in electrocatalysis strives to unravel the mechanisms and rates of key reactions that convert water, oxygen, hydrogen, methanol (fuel) and other chemicals. On the materials science front, electrocatalysis research strives to find catalyst materials and electrode structures that boost performance and durability of electrochemical energy devices, while keeping cost at bay.

The developments – Over the last decade, theory and modeling have become increasingly powerful in electrocatalysis. This paper centers on a foremost target in this field: a theoretical methodology for computer-based simulations to provide mechanisms and rates of reactions from first principles of physics – meaning that these simulations get along (almost) without simplifying assumptions or experimental input. The authors present the theoretical-computational framework, and an approach for deciphering the all-important oxygen reduction reaction; it shows how parameters crucial to the functioning of the electrochemical device can be derived from quantum mechanical simulations. Another major topic elucidates a paradigm shift in understanding the pivotal relation between the catalyst’s electric potential and the amount of free charge accumulated at its surface. Lastly, this article exposes the ambivalent role of oxide formation at the catalyst surface in determining its efficacy for the oxygen reduction reaction, as well as its stability.

Its significance – This paper displays the versatile capabilities of theoretical research and sets the course for the design of highly performing, durable and affordable materials and electrodes for electrochemical devices. These developments will help advance the design and propagation of future-oriented electrochemical energy technologies.

Read the paper“How Theory and Simulation Can Drive Fuel Cell Electrocatalysis” by M.J. Eslamibidgoli, J. Huang, T. Kadyk, A. Malek and M. Eikerling. Nano Energy 29:334–361 (2016).

Website article compiled by Jacqueline Watson with Theresa Kitos