TSE: Elucidating the Role of Water on Heteropolyacid-Catalyzed Hydrocarbon Reactions (TSE01-C)

本文的研究重点是确定杂多酸催化反应的机理。这项工作的一个目标是了解微量水在提高这些催化剂性能方面的作用。实验任务将侧重于催化剂表征，计算任务将利用DFT计算来表征反应机理。水处理对催化剂活性的影响将在负载型杂多酸的烃类异构化和烷基化反应中进行研究。其他重要的目标是开发在低温下具有活性的稳定的固体酸烷基化催化剂，并确定控制固体酸催化剂中酸位密度和强度的因素。计算工作将旨在了解碳氢化合物活化的合理机制，这可能导致钨杂多酸的异构化和烷基化。研究了水对工作催化剂结构的作用以及水化程度与这些材料活性之间的关系。这项工作有可能导致改进的固体酸催化剂的发展，它可以取代环境不太理想的液体酸基工艺。

The proposal focuses on determining the mechanisms of reactions catalyzed by heteropolyacids. A goal of the work is to understand the role of trace amounts of water in enhancing the performance of these catalysts. The experimental tasks will focus on catalyst characterization and the computational one will make use of DFT calculations to characterize reaction mechanisms. The effects of water treatments on catalyst activity will be examined during hydrocarbon isomerization and alkylation reactions over supported heteropolyacids. Other important goals are to develop stable solid acid alkylation catalysts that are active at low temperatures and to identify factors controlling acid site density and strength in solid acid catalysts. Computational efforts will be aimed at understanding plausible mechanisms for hydrocarbon activation, which can lead to isomerization and alkylation, over tungsten heteropolyacids. The role of water on the structure of the working catalyst and the relationships between the degree of hydration and the activity of these materials will be investigated. This work has the potential to lead to the development of improved solid acid catalysts, which can replace environmentally less desirable liquid acid based processes.