Theoretical Studies of Chemisorption and Reactions at Catalyst Surfaces

堪萨斯州立大学物理系的Rahman教授和她的同事正在使用一套计算和理论工具来系统地研究氨在金属表面的分解和氨在RuO2表面的氧化。这项工作结合了吸附能量学的电子结构计算，反应途径和障碍，以及动力学蒙特卡罗方法来确定扩散前因子，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，促进他们参与科学和数学课程是这个项目的一个方面，由分析和表面化学项目支持。在分析和表面化学项目的支持下，Rahman教授和她的同事们正在研究氨在模型催化剂表面分解和氧化的催化机制、速率和选择性问题。结合从头算电子结构计算和自学习动力学蒙特卡罗方法，研究人员正在确定这一重要催化体系的速率和机制。让代表性不足的学生参与这个小组的工作是一个高度优先事项。

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.