Combined NMR and Theoretical Investigation of Alkylation Reactions on Solid Acids

固体酸烷基化反应的核磁共振和理论研究

• 批准号: 9729496
• 负责人: James Haw
• 金额: $ 15万
• 依托单位: Texas A&M Research Foundation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-10-01 至 1999-01-20
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9729496&HistoricalAwards=false
• 关键词: Combined; NMR; Theoretical; Investigation; Alkylation

This is a grant co-funded by the NSF-EPA Partnership for Environmental Research. It will generate fundamental knowledge necessary to provide the petroleum industries with alternative catalysts for the HF-catalyzed alkylation processes. Transition to solid-acid catalysis is currently considered the correct alternative from pollution prevention standpoints but these catalysts have poor selectivity and fast deactivation rate. Better understanding of mechanisms and catalytic materials is needed in order to develop further these catalysts. Prof. J.F. Haw in collaboration with Dr. J.B. Nicholas (Pacific Northwest National Laboratory) will investigate the catalyzed alkylation of hydrocarbons on acidic solids, namely sulfonated zirconia, BF3/alumina, and zeolite Beta. They will apply complementary techniques, reaction kinetics in flow microreactor, solid state NMR, and density-functional theory, to investigate fundamental catalysis issues in alkylation over selected solid acids: sulfonated zirconia, BF3/alumina, and zeolite Beta. The overall goal of the research will be the determination of acid site structure and reactivity, mechanism of alkylation of trans-2-butene with isobutane, and mechanism of catalyst deactivation. The nature of active intermediates, transition states, deactivation pathways, etc., will be investigated spectroscopically, theoretically, and by kinetics measurements.

这是一项由NSF-EPA环境研究伙伴关系共同资助的赠款。 它将产生必要的基础知识，为石油工业提供HF催化烷基化过程的替代催化剂。 从防止污染的观点来看，目前认为向固体酸催化剂过渡是正确的选择，但这些催化剂的选择性差，失活速度快。 为了进一步开发这些催化剂，需要更好地理解机理和催化材料。J.F.教授与J.B.博士合作。Nicholas（太平洋西北国家实验室）将研究酸性固体上烃类的催化烷基化，即磺化氧化锆，BF 3/氧化铝和β沸石。他们将应用互补技术，流动微反应器中的反应动力学，固态NMR和密度泛函理论，研究在选定的固体酸烷基化中的基本催化问题：磺化氧化锆，BF 3/氧化铝和沸石β。 研究的总体目标是确定酸中心结构和反应活性，反式-2-丁烯与异丁烷烷基化反应机理和催化剂失活机理。 活性中间体、过渡态、失活途径等的性质，将研究光谱，理论，并通过动力学测量。