SGER: Small Grant for Exploratory Research: Evaluation of Catalytic Reactions on Nonuniform Surfaces

摘要-CTS 9705238琳达·J·布罗德贝特西北大学提出了一种模拟多相催化反应并预测其反应速率的新方法。瞬时表征技术，如程序升温脱附和反应(TPD，TPR)，提供了关于真实催化剂能量非均质性的定量信息。TPD谱被简化为识别化学吸附物种的结合能的参数集。这些都包含在反应机理中，因此可以预测反应速度。这项工作的目标是通过利用负载型和单晶镍催化剂的TPD数据来验证概述的概念，并对照一氧化碳甲烷化的速率数据验证预测。

ABSTRACT - CTS 9705238 Linda J. Broadbelt Northwestern University A new approach to modeling heterogeneous catalytic reactions and predicting their rates is proposed. Transient techniques of characterization, such as temperature-programmed desorption and reaction (TPD, TPR), yield quantitive information on the energetic heterogeneity of real catalysts. The TPD profiles are reduced to sets of parameters identifying binding energies of chemisorbed species. Those are included in reaction mechanisms, and rates of reaction are thus predicted. This work's goal is to prove the outlined concept by utilizing TPD data from supported and single-crystal nickel catalyst, and verifying predictions against rate data for the methanation of carbon monoxide.