Methods. Continuously-stirred tank reactor (CSTRperfect mixing assumed) models were implemented in Matlab 2017b and Matlab 2018b, using GPU computing resources at the Minnesota Supercomputing Institute (MSI) at the University of Minnesota. See SI section S1 for the full shell and reactor codes, which can be used and modified to reproduce these simulations. The shell code set reactor parameters included the temperature (T), inlet volumetric flow rate (q̇), catalyst weight (w), and active site loading. Reactor time-on-stream data was generated using the Matlab ODE15s differential equation solver. This solver was selected based on its performance; see SI section S2 for a comparison with Matlab ODE45, ODE23s, ODE23t, and ODE23tb. The set of differential equations consisted of forward and reverse rates for the consumption of gas phase (A, B) and surface species (A*, B*). This general reaction system, A ↔ B, was modeled using three reversible elementary steps: