(Invited) Performance Modeling of Hydrogen-Production Electrolysis Cells for Scaling up Electrochemical Materials
Authors: Ma Zhiwen , Witteman Liam , Boyer Hailey , Gifford Jeffrey , Callahan Will 
Published: February 2020

This presentation will introduce modeling methods of an electrochemical cell and correspondent computational tools that enable the implementation of materials into a component design for assessing their performance, lifetime and reliability through high-fidelity modeling methods. The component modeling tools use ANSYS software as a solution framework, by adding fundamental thermochemical, electrochemical, and thermomechanical models, for simulations from basic material properties to a full-product design. The thermochemical and electrochemical modeling tools are developed from the fundamental transport and chemical processes from basic material performance data and correlations to reduce prediction uncertainties. By incorporating the specific mathematical descriptions of hydrogen-production processes, the modeling methods can be adapted to various electrolysis cell types as a general tool for electrolyzer design or performance optimization, because a common solver platform was used and expands the functionalities of the computational fluid dynamics (CFD) software, ANSYS/Fluent with an add-on electrochemical module based on Fluent User Defined Function (UDF). In particularly, we have developed models for high-temperature electrolysis (HTE) using proton-conducting solid oxide electrolysis cell (H-SOEC), low-temperature electrolysis (LTE) of proton-exchange-membrane electrolysis cell (PEMEC), and carbon-dioxide reduction (CO2R) cells.
The multi-scale electrochemical modeling tools have been used for component performance simulations and are for material scale-up and implementation in cell and stack level. Appropriate mathematical descriptions of the electrochemical and thermochemical processes need to be developed for a given system based on the underlying material performance from either experimental data or theoretical modeling results. The modeling practices were previously successfully applied for fuel cell design and transformed to electrolysis cells. The integral modeling tool provides insights for the new materials or components to be implemented into electrochemical cell and stacks. The computational tools can support the electrolyzer design, performance, degradation and life cycle predictions, and can accelerate the material implementation into a product with proper design and optimum performance.
The presentation will show that the computational modeling links experimental materials research integrated into a component or product using high-fidelity thermochemical and electrochemical models. The focus of this presentation will be on modeling method and results for H-SOEC electrolysis cells. The approach will facilitate material R&D in general and improve the computational tools to support industry for predicting product and life cycle performance. Validation of component performance and system integration results against prototype designs can allow iterative model improvement and enhance for various types, processes, and scales of systems.