Multiscale Multiphysics Modelling as a de facto Approach in Electrochemistry

Electrocatalysis is a process that involves the acceleration of an electrochemical reaction by a catalyst at the electrode surface. The use of electrocatalysis is widespread in many applications, such as energy conversion, environmental remediation, chemical synthesis and many more. The development of efficient and cost-effective electrocatalysts requires a fundamental understanding of the underlying physical and chemical phenomena that govern the process, as well as the multiscale interactions between the catalyst, the electrolyte, and the electrode surface.

 

Electrodeposition is a common technique for the synthesis of electrocatalysts. The process involves the deposition of a metal or a compound onto a substrate using an electric current/potential. This technique can be used to control the morphology, composition, and structure of the electrocatalyst, which in turn affects its performance. On the other hand, both the electrodeposition and electrocatalysis processes are influenced by a multitude of physical and chemical phenomena, such as nucleation and growth, mass transport, chemical and electrochemical reactions, thermodynamics, heat and mass transfer, and fluid flow.

Further, the choice of working environment, type and composition of the electrolyte, substrate, pH, current/potential, usage conditions, … can all be varied independently, leading to a design space far too large to explore experimentally. Furthermore, accessing all unknowns in a geometrically complex structure, like a porous electrode, is very challenging.

 

Multiscale Multiphysics modelling is a powerful tool that can be used to investigate and optimize the electrodeposition process and understand the multiscale interactions involved in electrocatalysis. This approach, integrating multiple length scales (from atomic-to-macroscale) and coupling the physics involved in electrodeposition and electrocatalysis, which enables the prediction of the behaviour of the system under different electrochemical conditions, facilitates process design and optimization and enhances efficiency.

 

The SURF research group at Vrije Universiteit Brussel (VUB), in collaboration with Elysyca NV, will develop a generic multiscale multiphysics framework within the scope of the NICKEFFECT project. This framework aims to expedite the design, development, and optimization of nickel-based catalysts that are free from platinum and possess high catalytical activity and durability.