5 years ago

K1–xMo3P2O14 as Support for Single-Atom Catalysts

K1–xMo3P2O14 as Support for Single-Atom Catalysts
Xu Zhang, Xudong Zhao, Dihua Wu, Zhen Zhou, Zihe Zhang
We propose K1–xMo3P2O14 as a promising support for single-atom catalysts. A novel single-atom catalyst, Pt/K1–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 K1–xMo3P2O14. Eley–Rideal (ER), Langmuir–Hinshelwood (LH), and oxygen vacancy mechanism were considered for CO oxidation, and the results indicate that Pt/K1–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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b07643

DOI: 10.1021/acs.jpcc.7b07643

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