UCLA

Propane dehydrogenation is a major reaction in industry, as it transforms the abundant propane into propylene, which is a vital raw material for higher-value products. Although Pt-based catalysts have been extensively used for this process, challenges such as over-dehydrogenation and coking often pose obstacles to their effectiveness. Here, we show from first-principles calculations that single-atom alloys formed by dispersing more electropositive, earlier transition metals into Cu(111) could potentially enhance the reactivity and selectivity for propylene formation. Density functional theory (DFT) calculations show that CuIr1 possesses reactivity comparable to pure Pt and that it does not lead to over-dehydrogenation beyond propylene. An even higher propylene production rate, surpassing Pt(111) by 10-fold, is predicted using earlier Hf with CuHf1. This study demonstrates the depletion of anti-bonding orbitals and, hence, the stronger interaction between the rate-limiting transition state for propane activation and the earlier transition metals, an insight applicable to engineering other alloy catalysts.