An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment

Duy Le

Department of Physics, University of Central Florida, Orlando
Energy and Chemical Transformations Cluster, University of Central Florida

The development of ab initio methods for atomistic simulations of the electrochemical environment is essential for obtaining a mechanistic understanding of the fundamental reactions. In this talk, we will present our newly developed hybrid solvent model, SOLHYBRID [1], that enables simulations of the electrochemical environment including both explicit and implicit solvents with the popular Vienna Ab initio Simulation Package (VASP), extending its capabilities beyond the commonly used the implicit solvent model VASPSol. We further present a subroutine, TPOT, that allows control of the electrode potential, thereby enabling simulations at constant electrode potential to mimic the experimental electrochemical cell. We demonstrate the key points of our approach for the case of CO₂ adsorption on Au(110) in the presence of K⁺ cation.

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