Tuning Zeolite Catalysts using Organic Additives - Molecular Modelling Studies

实现净零排放将需要在未来几年开发和实现多种技术，包括新的化学工艺。沸石是工业中用作可再生能源、化学品、石油和天然气加工中的催化剂和吸附剂的重要材料。沸石的独特行为源于其微孔结构;然而，该结构通常是针对手头的应用而定制的，并且由于反应腔的相对不灵活的性质，催化活性位点的环境不能被微调。使用最先进的分子建模，该项目旨在了解有机添加剂如何用于选择性地毒害沸石催化剂中的非选择性反应位点，用于乙醇脱水为乙烯。该项目将使用静态和动态第一性原理密度泛函理论（DFT）模拟相结合，以研究分子在沸石催化剂中的扩散率，以及随后从乙醇中形成乙烯，乙醚，乙烷和乙醛。

Achieving net zero emissions will require multiple technologies to be developed and realised in the coming years, including new chemical processes. Zeolites are important materials used in industry as catalysts and adsorbents in the processing of renewables, chemicals, oil and gas. The unique behaviour of zeolites stems from their microporous structure; however, the structure is often bespoke to the application in hand, and the environment of the catalytic active site cannot be fine-tuned due to the relatively inflexible nature of the reaction cavity. Using state-of-the-art molecular modelling, this project aims to understand how organic additives can be used to selectively poison unselective reaction sites in zeolite catalysts for ethanol dehydration to ethylene. The project will use a combination of static and dynamic first principles density functional theory (DFT) simulations to investigate molecular diffusivity in the zeolite catalysts, and the subsequent formation from ethanol of ethylene, diethyl ether, ethane and acetaldehyde.