Computational Investigations of Surface Adsorption for Improving Catalysts

In this work we develop computational tools for initializing and performing molecular simulations of organic molecules in the presence of catalysts. Specifically, our work enables the adsorption of organic molecules including ethane and ethylene on the M1 catalyst to be investigated as a function of temperature. This work provides capabilities for understanding which surface modifiers may energetically stabilize the catalyst while not hindering catalyst stability.