Accurately and efficiently modeling catalysts in the liquid phase remains a challenge because of complexity at the liquid/solid interface, which derives from interactions between solvent molecules and surface species as well as the catalyst surface itself. Modeling catalysis in liquid phase depends on being able to capture these interactions as well as the various configurations of liquid molecules that result because of them. To this end, we employ a method called multiscale sampling (MSS), which combines density functional theory (DFT) and classical molecular dynamics (cMD). Specifically, cMD is used to generate configurations of liquid molecules and to compute entropies of surface species, and DFT is used to calculate energies of surface species. In this presentation, we use MSS to illustrate how interfacial properties, including the polarity of the adsorbate, surface, and liquid influence the energies and entropies of surface species at the liquid/solid interface as well as the kinetics and mechanisms of interfacial chemical reactions.

Calculating energies, entropies, and rate constants at the liquid/solid interface using multiscale sampling

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