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Oxygen vacancy (Ov) as well as Ov migration in metal oxide are of great importance in structural evolution of active center in single-atom catalysts (SACs). Here, the interplay between invasive single Pt atom and native Ov in SA-Pt/rutile TiO2(110) surface, as well as their synergetic effect on water dissociation are investigated by density functional theory (DFT) calculations. We show that importing Pt atom as Pt-ads, Pt2c, Pt5c and Pt6c modes could decelerate the Ov migration effectively, especially in Pt6c mode. Under oxygen-rich conditions, Pt6c substitution could make oxygen Ov formation easier, but migration harder. On Pt6c/Ti1-yO2-x1(110) surface, as a bimetal center, Pt4c-Ti5c concave could not make water dissociation process easier; however, the O2c closed to Pt become a good proton acceptor to make water dissociation on Ti5c-O2c more convenient with the aid of topmost Ti5c.
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