Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO_(2)(110)surface:A theoretical study

Oxygen vacancy(O_(v))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 O_(v) in SA-Pt/rutile TiO_(2)(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,Pt_(2c),Pt_(5c) and Pt6c modes could decelerate the O_(v) migration effectively,especially in Pt6c mode.Under oxygen-rich conditions,Pt6c substitution could make oxygen Ov formation easier,but migration harder.On Pt_(6c)/Ti_(1-y)O_(2-x1)(110)surface,as a bimetal center,Pt_(4c)-Ti_(5c) concave could not make water dissociation process easier;however,the O2c closed to Pt become a good proton acceptor to make water dissociation on Ti_(5c)-O_(2c) more convenient with the aid of topmost Ti_(5c).