Insights into the Diffusion Behaviors of Water over Hydrophilic/Hydrophobic Catalysts During the Conversion of Syngas to High‐Quality Gasoline

Abstract Although considerable efforts towards directly converting syngas to liquid fuels through Fischer–Tropsch synthesis have been made, developing catalysts with low CO 2 selectivity for the synthesis of high‐quality gasoline remains a big challenge. Herein, we designed a bifunctional catalyst composed of hydrophobic FeNa@Si‐c and HZSM‐5 zeolite, which exhibited a low CO 2 selectivity of 14.3 % at 49.8 % CO conversion, with a high selectivity of 62.5 % for gasoline in total products. Molecular dynamic simulations and model experiments revealed that the diffusion of water molecules through hydrophilic catalyst was bidirectional, while the diffusion through hydrophobic catalyst was unidirectional, which were crucial to tune the water‐gas shift reaction and control CO 2 formation. This work provides a new fundamental understanding about the function of hydrophobic modification of catalysts in syngas conversion.