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（n-butane）的异构化（isomerisation）是制备异丁烷（isobutane）的主要途径，异丁烷相关市场规模达200亿美元，这归因于其可用作燃料添加剂、推进剂以及叔丁基过氧化氢（tert-butyl hydroperoxide）的前驱体。沸石催化剂（zeolite catalysts）适配该反应，因其微孔可提供限域空间，用以调控反应路径并抑制大体积副产物生成。然而，明晰这类多孔材料的可及性至关重要，因其对反应转化率具有显著影响。据此，我们提出对比正丁烷在孔隙结构各异但活性位点一致的不同类沸石骨架中的占据行为，从而能够仅聚焦于骨架的可及性，以阐释催化活性的显著差异。我们将通过CoAlPO-5与CoAlPO-18的内部孔道，研究非氘代（non-deuterated）与全氘代（fully deuterated）正丁烷的占据情况。