A wide spectrum of heterogeneous catalytic reactions occurs in the condensed phase, but exploring the mechanisms of such reactions with static electronic structure simulations (e.g., density functional theory) remains challenging due to the vast and complex configurational space associated with the interface between the condensed phase and the solid catalyst. This presentation will describe our efforts to understand catalyst design in the condensed phase, toward the goal of finding screening techniques for the design of transition metal catalysts. By building up a model with incrementally increasing detail, we draw connections to gas-phase models and suggest computationally-inexpensive approaches to predict reaction energetics in a complex space.

In search of an efficient approach to condensed phase catalyst design

2019 Spring National Meeting

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