A density functional theory study of CO oxidation on single-atom Zn supported on PtX2 (X=S, Se, Te)

Abstract CO oxidation on Zn doped Platinum-based transition metal sulfides (Zn/PtX 2 , X = S, Se, Te) was systematically explored by density functional theory calculations. The geometric stability, electronic structure and catalytic properties of the three Zn/PtX 2 catalysts were studied. CO oxidation on Zn/PtX 2 along the Langmuir–Hinshelwood and Eley-Rideal mechanisms has been comparatively demonstrated. It is found that surface defect can stabilize Zn single atom, and the oxidation of CO on Zn/PtX 2 is facilitated along the Langmuir–Hinshelwood mechanism. The dissociation of OOCO intermediate of Zn/PtSe 2 catalyst is the rate-limiting step with an energy barrier of 0.27 eV. This work demonstrates that Zn single atoms on suitable substrate possess satisfied CO oxidation activity.