(346as) Simulation Workflows for Studying Adsorption and Transport at Patterned M1 Catalyst Surfaces

In this work we develop new computational tools to study the patterning of surfaces with applications in catalysis. The oxide Mo-V-Nb-Te-O (M1) can be an effective catalyst in the oxidative dehydrogenation of ethane and is the particular focus of the present work. While M1 holds promise to lower the cost of producing ethylene from ethane, it ages at the higher temperatures where conversion is highest. Surface patterning strategies aim to facilitate transport of reagents to active sites on the catalyst surface while stabilizing the catalyst itself. Here we use molecular simulations to investigate how the patterning of the surface of M1 with organic molecules influences adsorption isotherms and surface transport of ethane and ethylene. We use tooling developed within the Molecular Simulation Design Framework (MoSDeF) to solve common molecular simulation tasks, including: Initializing independent initial configurations of M1 surfaces patterned with different molecules, combining force fields, and handing off configurations between Monte Carlo and molecular dynamics engines to perform equilibrium and transport calculations, respectively. We develop analysis tools for measuring adsorption near the reactive Vanadium and Tellurium sites and discuss strategies for increasing ethane adsorption preference towards Vanadium. Using this tooling we automate the performance of simulation workflows comprising a set of planar organic surface modifiers and temperatures. We identify surface modifiers and temperatures that are expected to improve catalyst selectivity and yield and discuss challenges and opportunities towards experimental implementations.