Solvent Reorganization Effects on the Kinetics of Electrochemical Hydrogen Evolution

Case Western Reserve University, Cleveland OH

Investigators

Abstract

WIth the support of the Chemical Catalysis Program in the Division of Chemistry, Robert Warburton of Case Western Reserve University will develop simulation methods to advance the science of electrolysis. Electrolysis is critical for various clean energy applications, providing an electrocatalytic route to convert water into hydrogen gas, an important commodity. The goal of the research will be to identify strategies to control and enhance hydrogen production rates by tailoring interfacial solid and liquid properties in electrolyzers. Dr. Warburton will incorporate new experiential learning modules into a graduate-level computational materials modeling course. The team will also engage high school students in the Greater Cleveland area in summer research internships to encourage underserved students toward higher education opportunities in the chemical and energy sciences. The proposed research will use first-principles molecular simulations to understand the effects of potential-dependent solvent dynamics and reorganization energetic on the kinetics of the hydrogen evolution reaction (HER). By incorporating ab initio molecular dynamics methods that utilize both explicit and implicit electrolyte models, these studies will enable detailed study of interfacial dynamics in electrochemical systems over a wide range of reaction conditions (e.g., applied potential, pH, and ionic strength). Investigations of adsorbed HER reaction intermediates, as well as designer molecular adsorbates aimed at modifying interfacial electric fields and disrupting interfacial hydrogen bonds, will be used to establish synthetic approaches to control interfacial electrostatics, solvent reorganization energetics, and reaction kinetics. The insights obtained from the proposed research will motivate electro-catalytic design principles beyond adsorption to catalyst surface sites. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.