title: The unexpectedly rich reconstructions of rutile TiO2(011)-(2 × 1) surface and the driving forces behind their formation: an ab initio evolutionary study.
abstract: In this paper, we employ state-of-the-art theoretical approaches to elucidate the structures of the (011) surface of rutile (R-)TiO2. An unexpectedly rich chemistry has been uncovered. Titanyl-TiO2 and titanyl-Ti2O3 reconstructions can be used for rationalizing the experimental findings, matching the STM images and the changes in the band gap. From the viewpoint of thermodynamics, the predicted MF(111)-TiO reconstruction is more reasonable than the previously proposed MF(111)-TiO3 model, although there is a structural similarity. The richness of surface phases, the formation of which is driven by thermodynamic conditions and surface stress release, implies the multifunctionality of the R-TiO2(011) surface. After the clarification of TiO2(011) and TiO2(110) surface structures {PRL, 2014, 113, 266101} (the most important surfaces of rutile), the origin of the Brønsted acidity of R-TiO2, which has remained a mystery at the atomic level, can also be addressed in the near future.
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region, 141700, Russia. wangqinggao1984@126.com and Department of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan Province 455000, People's Republic of China.
authors.forename: Qinggao
authors.initials: Q
authors.lastname: Wang
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region, 141700, Russia. wangqinggao1984@126.com and Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel St., Moscow 143026, Russia and Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York 11794, USA and School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shanxi 710072, People's Republic of China.
authors.forename: Artem R
authors.initials: AR
authors.lastname: Oganov
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region, 141700, Russia. wangqinggao1984@126.com.
authors.forename: Oleg D
authors.initials: OD
authors.lastname: Feya
authors.affiliation: Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York 11794, USA.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Zhu
authors.affiliation: Department of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan Province 455000, People's Republic of China.
authors.forename: Dongwei
authors.initials: D
authors.lastname: Ma