Investigating the accessibility of pore structures for alkane isomerisation

The isomerisation of n-butane is the main route to isobutane, a market valued at $20 billion, due to isobutanes use as a fuel additive, propellant and precursor for tert-butyl hydroperoxide. Zeolite catalysts are suited to this reaction because their micropores offer a confined space to control the reaction pathway and prevent bulky side products forming. However, it is important to understand the accessibility of these porous, as this strongly influences reaction conversion. Therefore, we propose to contrast how n-butane occupies different zeotype frameworks with different porosities, but identical active sites. Thus, allowing us to focus purely on the accessibility of the framework, to explain the significant differences in catalytic activity. We will investigate the occupation of non-deuterated and fully deuterated n-butane through the internal pores of CoAlPO-5 and CoAlPO-18.

正丁烷的异构化反应是制备异丁烷的主要途径，而异丁烷因可用作燃料添加剂、推进剂及叔丁基过氧化氢（tert-butyl hydroperoxide）的前驱体，市场规模高达200亿美元。沸石催化剂（zeolite catalysts）适配该反应，因其微孔可提供受限空间以调控反应路径、抑制大体积副产物生成。然而，明确此类多孔材料的可及性至关重要，因其对反应转化率存在显著影响。据此，我们拟对比正丁烷在孔隙结构各异但活性位点一致的不同沸石类骨架（zeotype frameworks）中的占据行为，从而可仅聚焦于骨架的可及性，以阐释催化活性的显著差异。我们将借助CoAlPO-5与CoAlPO-18的内部孔道，研究非氘代与全氘代正丁烷的孔道占据情况。