Mechanism guided design to break the trade‐off: Boosted propylene epoxidation over Au/<scp>BTS</scp>‐1‐<scp>ODA</scp> catalyst

Abstract Propylene oxide (PO) is a vital chemical raw material with an annual global production of 15 million tons. However, the production is limited by the inability to balance propylene conversion, PO selectivity, and H 2 efficiency. Here, we designed a novel Au/BTS‐1‐ODA catalyst modified by octadecylamine (ODA) based on the catalytic mechanism. The electronic effect and fence effect of ODA not only strengthen the interaction between Au and Ti but also enrich the active species OOH and optimize ad/desorption behaviors. The modified electronic structure enhances propylene (C 3 H 6 ) adsorption and accelerates PO desorption. The hydrophobicity of ODA prevents active species OOH spillover. As a result, the Au/BTS‐1‐ODA catalyst exceed industrial requirements (C 3 H 6 conversion 14%, PO selectivity 93.7%, and H 2 efficiency 51.1%). Furthermore, multi‐condition in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) was used to observe the reaction process, revealing the reasons for the boosted epoxidation process.