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.

AbstractChe-0548632Rahman/堪萨斯州立大学拉曼及其同事在堪萨斯州立大学物理系中使用一套计算和理论工具来系统地解决金属表面上的氨的分解，以及RUOO2表面氨的氧化。 这项工作结合了吸附能量，反应途径和屏障的电子结构计算，以及动力学蒙特卡洛方法，以确定扩散预换子，反应速率和机制。 在这些研究中与活跃的实验组的合作有助于这项工作的进步。 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过程的设计和合成。 向不利的学生推广并促进他们参与科学和数学计划是该项目的一个方面，并得到了分析和表面化学计划的支持。在分析和表面化学计划的支持下，拉赫曼教授和她的同事正在解决氨分解和氧化在模型催化剂表面上的催化机制，速率和选择性的问题。 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洛方法论相结合，正在确定这种重要的催化系统的速率和机制。 在这个小组的工作中，参与不足的学生参与了重中之重。