@article{Wang2022, 
author = {Xiaoyang Wang and Liang Zhang and Yuxiang Bu and Wenming Sun},
title = {Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study},
year = {2022},
journal = {Nano Research},
volume = {15},
number = {1},
pages = {669-676},
keywords = {migration, density functional theory, oxygen vacancy, rutile TiO2, single-atom catalysts},
url = {https://www.sciopen.com/article/10.1007/s12274-021-3542-5},
doi = {10.1007/s12274-021-3542-5},
abstract = {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.}
}