Solvent Reorganization Effects on the Kinetics of Electrochemical Hydrogen Evolution

溶剂重组对电化学析氢动力学的影响

• 批准号: 2350501
• 负责人: Robert Warburton
• 金额: $ 53.14万
• 依托单位: Case Western Reserve University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2024
• 资助国家: 美国
• 起止时间: 2024-08-01 至 2027-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2350501&HistoricalAwards=false
• 关键词: Solvent; Reorganization; Effects; Kinetics; Electrochemical

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.

在化学催化计划的支持下，凯斯·沃伯顿（Case Western Reserve University）的罗伯特·沃伯顿（Robert Warburton）将开发仿真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，它提供了一种将水转化为重要商品的电催化途径。该研究的目的是通过调整电解器中的界面固体和液体性能来确定控制和提高氢生产率的策略。 Warburton博士将将新的体验学习模块纳入研究生水平的计算材料建模课程。该团队还将在夏季研究实习中吸引大克利夫兰地区的高中学生，以鼓励服务不足的学生朝着化学和能源科学的高等教育机会。拟议的研究将使用第一原则分子模拟来了解潜在的依赖性溶剂动力学和重组能量对氢化氢进化反应动力学反应的影响（她）。通过合并利用显式和隐式电解质模型的Ab始于分子动力学方法，这些研究将在各种反应条件下（例如，应用电位，pH和离子强度）对电化学系统中的界面动力学进行详细研究。对旨在修饰界面电场和破坏界面氢键的旨在建立合成方法来控制互化静电静电的方法的研究，旨在修饰界面电场和破坏界面氢键的设计器分子吸附物的研究，以及设计器的分子吸附物。从拟议的研究中获得的见解将激发超出吸附到催化剂表面站点的电催化设计原则。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的智力优点和更广泛影响的评估来评估的审查标准。