Recorded 31 October 2025. Bin Wang of the University of Oklahoma presents "Modeling interfacial charge transfer in thermochemical and electrochemical reactions and their analogy" at IPAM's Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells Workshop. Abstract: In this talk I will start with activation of the Li-S bonds in lithium sulfur batteries and show that the computational hydrogen electrode model can be applied to screen a series of different atomically dispersed metal centers and identify the most promising active sites, which are then supported by experimental measurement. The success of the CHE model in this example results from the close correlation between the reaction thermodynamics and kinetics, the relatively simple elementary steps, and the fact that the electrolyte molecules don’t participate in these steps directly. The modeling becomes more challenging when water serves as the solvent in metal-catalyzed hydrogenation reactions and acid-catalyzed dehydration reactions, where the water molecules directly participate in the rate-determining steps and the activation barrier is very sensitive to the exact interfacial water structure. In both cases, the water solvent molecules are included explicitly to describe the dynamics of the interfacial structures and charge transfer. Meanwhile, dielectric screening provided by water is also valuable for stabilizing the transitions states, which is particularly pronounced in the acid-catalyzed reactions where a transient dipole at the transition states needs to be stabilized. This is in line with some recent literature on application of an electrochemical potential to promote acid-catalyzed thermochemical catalysis. Finally, I discuss briefly the constant potential calculations and their application in exploring catalysts to selectively activate C-C bonds in electrochemical reactions. Learn more online at: https://www.ipam.ucla.edu/programs/workshops/workshop-iii-boundary-conditions-for-atomistic-simulations-in-macroscopic-electrochemical-cells/