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Electrode Potential Dependence of Elementary Reaction Steps in Electrocatalysis: Development of Ab Initio Methodology and Applications

电催化中基本反应步骤的电极电势依赖性：从头算方法的开发和应用

基本信息

批准号：
9982197
负责人：
Alfred Anderson
金额：
$ 32.5万
依托单位：
Case Western Reserve University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2000
资助国家：
美国
起止时间：
2000-02-01 至 2004-01-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9982197&HistoricalAwards=false
关键词：
Electrode Potential Dependence Elementary Reaction

项目摘要

Calculational studies of the elementary steps of electrocatalysis form the focus of this research project supported in the Analytical and Surface Chemistry Program. Professor Alfred B. Anderson's research group at Case Western applies ab initio quantum mechanical calculations to the study of electron and proton transfer at the electrochemical interface. Density functional correlation corrected methods are used to examine the four electron reduction of oxygen to water and the oxidation of CO by water and hydroxyl at the platinum electrode surface. The electrode potential dependence of the fundamental reaction steps is emphasized, and comparisons with experimental studies carried out by collaborators at Case Western are included.In order to understand the detailed microscopic mechanism of electrode reactions important to electrocatalysis and fuel cell design, quantum chemical calculations are used to determine the kinetic and energetic pathways for molecular processes on the electrode surface. This project, supported by the Analytical and Surface Chemistry Program, addresses these questions of microscopic reaction mechanism. Professor Anderson's group at Case Western examines the reduction of oxygen and the oxidation of CO as important model systems for these electrocatalytic processes. Information from these studies will be useful in the design and engineering of fuel cell and electrocatalytic systems.

电催化基本步骤的计算研究是本研究项目的重点，该研究项目由分析和表面化学计划支持。凯斯韦斯特大学的Alfred B. Anderson教授的研究小组应用从头算量子力学计算来研究电化学界面上的电子和质子转移。用密度泛函相关校正方法研究了铂电极表面氧的四电子还原成水和CO被水和羟基氧化的过程。强调了基本反应步骤的电极电位依赖性，并与凯斯韦斯特的合作者进行的实验研究进行了比较。为了了解对电催化和燃料电池设计至关重要的电极反应的详细微观机制，量子化学计算用于确定电极表面分子过程的动力学和能量途径。本项目在分析与表面化学计划的支持下，研究了这些微观反应机理问题。凯斯韦斯特大学安德森教授的研究小组将氧的还原和CO的氧化作为这些电催化过程的重要模型系统。从这些研究中获得的信息将对燃料电池和电催化系统的设计和工程有用。