Theoretical Studies of Chemisorption and Reactions at Catalyst Surfaces

催化剂表面化学吸附和反应的理论研究

• 批准号: 0548632
• 负责人: Talat Rahman
• 金额: $ 35.5万
• 依托单位: Kansas State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-03-15 至 2007-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0548632&HistoricalAwards=false
• 关键词: Theoretical; Studies; Chemisorption; Reactions; Catalyst

AbstractCHE-0548632Rahman/Kansas StateProfessor Rahman and her coworkers in the Physics Department at Kansas State University are using a suite of computational and theoretical tools to systematically address the decomposition of ammonia on metal surfaces and the oxidation of ammonia on RuO2 surfaces. This work combines electronic structure calculations of adsorption energetics, reaction pathways and barriers, and kinetic Monte Carlo methods to determine diffusion prefactors, reaction rates and mechanisms. Collaborations with experimental groups active in these studies contribute to the progress of this work. Fundamental information obtained from these computational studies eventually will impact the design and synthesis of catalytic materials and processes. Outreach to disadvantaged students and promoting their involvement in science and math programs is an aspect of this project supported by the Analytical and Surface Chemistry Program. With the support of the Analytical and Surface Chemistry Program, Professor Rahman and her coworkers are addressing questions of catalytic mechanism, rate, and selectivity in the decomposition and oxidation of ammonia on model catalyst surfaces. Combining ab initio electronic structure calculations with a self-learning kinetic Monte Carlo methodology, the researchers are determining rates and mechanisms of this important catalytic system. Involvement of underrepresented students in the work of this group is a high priority.

摘要CHE-0548632Rahman/堪萨斯州立大学堪萨斯州立大学物理系的拉赫曼教授和她的同事正在使用一套计算和理论工具来系统地解决金属表面上氨的分解和二氧化钌表面上氨的氧化问题。 这项工作结合了吸附能量学、反应路径和势垒的电子结构计算以及动力学蒙特卡罗方法来确定扩散先因子、反应速率和机制。 与活跃在这些研究中的实验小组的合作有助于这项工作的进展。 从这些计算研究中获得的基本信息最终将影响催化材料和工艺的设计和合成。 向弱势学生伸出援手并促进他们参与科学和数学项目是该项目由分析和表面化学项目支持的一个方面。在分析和表面化学项目的支持下，拉赫曼教授和她的同事正在解决模型催化剂表面氨分解和氧化的催化机制、速率和选择性问题。 研究人员将从头开始的电子结构计算与自学习动力学蒙特卡罗方法相结合，确定这一重要催化系统的速率和机制。 代表性不足的学生参与该小组的工作是一个高度优先事项。