Solvent Reorganization Effects on the Kinetics of Electrochemical Hydrogen Evolution

在化学系化学催化项目的支持下，凯斯西储大学的罗伯特·沃伯顿将开发模拟方法来推进电解科学。电解对于各种清洁能源应用至关重要，提供了将水转化为氢气的电催化途径，氢气是一种重要的商品。该研究的目标将是通过调整电解槽中的界面固体和液体性质来确定控制和提高氢气生产率的策略。Warburton博士将把新的体验式学习模块纳入研究生级别的计算材料建模课程。该团队还将在大克利夫兰地区的高中生参与暑期研究实习，以鼓励服务不足的学生对化学和能源科学的高等教育机会。拟议的研究将使用第一性原理分子模拟来了解潜在的依赖性溶剂动力学和重组充满活力的析氢反应（HER）动力学的影响。通过结合利用显式和隐式电解质模型的从头算分子动力学方法，这些研究将使得能够在宽范围的反应条件下详细研究电化学系统中的界面动力学（例如，外加电位、pH和离子强度）。吸附HER反应中间体，以及设计师的分子吸附剂，旨在修改界面电场和破坏界面氢键的调查，将用于建立合成方法来控制界面静电，溶剂重组能量学和反应动力学。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.