Computation & Modeling
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High-Performance Supercomputing for Pore-Scale Simulations of Electrochemical Reactions and Transport Processes in PGM-Free Electrodes
This capability develops pore-scale models, with nm to mm resolution, using high-performance computing to simulate electrochemical reactions, species transport, and liquid water movement in thick PGM-free electrodes. Simulations are conducted on primitive hybrid electrode microstructures that define the distributions and connectivity of primary and secondary pores, active electrochemical reaction sites, solids, and ionomer. Read More
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Electrode Microstructure Characterization and Simulation
This capability encompasses structural imaging of electrodes, using synchrotron X-rays, combined with characterization via other techniques such as porosimetry and ultra-small angle X-ray scattering (USAXS), and use of these data from multiple techniques to build a structural and transport model of the electrode. Read More
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Materials Data Infrastructure
A data eco-system composed of a Laboratory Information Management System for handling experimental laboratory data and a Computational Materials Data System for managing high throughput materials simulation data generated on NREL's High Performance Computer. Read More
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Modeling of PGM-free Electrocatalyst Materials
Modeling the structure-to-function relationships of electrocatalysts provides valuable input for developing syntheses to produce catalysts with improved activity, selectivity, and durability, and aids in the interpretation of experimental data. Read More
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Modeling Kinetic and Transport Processes in PGM-free Electrodes
Computational methods and models are available to characterize the kinetic and transport behavior of non-PGM electrodes. These models are useful in designing test matrices and protocols that enable the systematic extraction of relevant model parameters that define hydrogen oxidation reaction and oxygen reduction reaction kinetics; oxygen/water transport in gas channels, diffusion media and electrodes; and Ohmic losses in the electrodes and membrane. Read More