K_1–xMo₃P₂O₁₄ as Support for Single-Atom Catalysts

We propose K_1–xMo₃P₂O₁₄ as a promising support for single-atom catalysts. A novel single-atom catalyst, Pt/K_1–xMo₃P₂O₁₄, was then designed for CO oxidation and its catalytic activity was investigated by means of first-principles computations. The agglomeration of Pt atoms is effectively inhibited by K_1–xMo₃P₂O₁₄. Eley–Rideal (ER), Langmuir–Hinshelwood (LH), and oxygen vacancy mechanism were considered for CO oxidation, and the results indicate that Pt/K_1–xMo₃P₂O₁₄ exhibits ultrahigh activity with a low energy barrier of 0.49 eV for low-temperature CO oxidation via LH mechanism. The computations would shed new light on the design of novel single-atom catalysts and widen the applications of mixed-valent molybdenum monophosphates.