Propane is a tri-carbon (C₃) alkane widely used as a fuel. Despite recent advances in CO₂ electrocatalysis, the production of C₃₊ molecules directly from CO₂ is challenging due to high reaction barriers and competing reactions to C₁, C₂ and H₂ products. Here we report a catalytic system composed of 1-ethyl-3-methylimidazolium-functionalized Mo₃P nanoparticles coated with an anion-exchange ionomer that produces propane from CO₂ with a current density of −395 mA cm⁻² and a Faradaic efficiency of 91% at −0.8 V versus reversible hydrogen electrode over 100 h in an electrolyser. Our characterization and density functional theory calculations suggest that imidazolium functionalization improves the electrocatalytic properties of Mo atoms at the surface and favours the pathway towards propane by increasing the adsorption energies of carbon-based intermediates on the Mo sites. Our results indicate that the ionomer coating layer plays a crucial role in stabilizing the imidazolium-functionalized surface of Mo₃P nanoparticles during long-term testing.

丙烷是一种广泛用作燃料的三碳(C _{3 )烷烃。尽管CO 2}电催化最近取得了进展，但由于高反应势垒以及与C ₁、C ₂和H ₂产物的竞争反应，直接从CO ₂生产C _{3+分子具有挑战性。}在这里，我们报道了一种由1-乙基-3-甲基咪唑鎓功能化Mo ₃ P纳米颗粒组成的催化系统，该纳米颗粒涂有阴离子交换离聚物，该系统可以从CO ₂产生丙烷，电流密度为-395 mA cm ^{− 2}与可逆氢电极相比，在电解槽中 100 小时内，-0.8 V 时的法拉第效率为 91%。我们的表征和密度泛函理论计算表明，咪唑功能化提高了表面Mo原子的电催化性能，并通过增加Mo位点上碳基中间体的吸附能，有利于通往丙烷的途径。我们的结果表明，在长期测试过程中，离聚物涂层对于稳定 Mo ₃ P 纳米粒子的咪唑功能化表面起着至关重要的作用。