DOE OSTI · code-112407
FireCat
Abstract
FireCat performs multiscale simulations by coupling ab initio microkinetic simulations from CatMAP with two-dimensional continuum transport simulations from EchemFEM (Firedrake). This coupling is performed in an iterative fashion. The examples provided here are specific to electrochemical CO2 reduction to CO on Au electrodes.
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Roy, Thomas, Lin, TirasY, Varley, JoelB, Govindarajan, Nitish. 2023-07-21. FireCat. https://doi.org/10.5281/zenodo.8263914
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