@article{95fd727324414cad9777767e4271765b,
title = "Structure and reactivity of highly reduced titanium oxide surface layers on TiO2: A first-principles study",
abstract = "Titanium oxide structures featuring highly reduced TiOx films on top of nearly stoichiometric TiO2 hold promise for applications ranging from photocatalysis to resistance switching devices. Here, we focus on titanium monoxide (TiO) layers on anatase TiO2 (001) and use first principles calculations to investigate their structure and properties as well as their interface with liquid water. We find that only a single TiO layer can grow epitaxially on anatase (001) and subsequent growth leads to the formation of TiO islands. The TiO layers decrease the work function and enhance the surface conductivity in comparison to pure anatase, two features that can improve the TiO2 performance in photocatalytic hydrogen evolution but are thermodynamically unstable relative to pure TiO2 in humid/aqueous environment. Furthermore, first principles molecular dynamics simulations of the TiO (001)-water and anatase (001)-water interfaces show that unlike the multilayer structure of interfacial water on the anatase surface, a very dense and tightly packed first water layer is present on the surface of TiO, which could represent the first stage of partial surface reoxidation.",
author = "Bo Wen and Liu, {Li Min} and Annabella Selloni",
note = "Funding Information: This work was supported by the Science Challenge Project (Grant No. TZ2018004) and the National Natural Science Foundation of China (Grant Nos. 51572016, U1930402, 11747167, 11847213, and 51861130360). A.S. acknowledges the support of DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences under Award No. DE-SC0007347. L.-M.L. was also supported by the Fundamental Research Funds for the Central Universities and by a Newton Advanced Fellowship under Grant No. NAFR1180242. We acknowledge the Tianhe-2JK computing time award from the Beijing Computational Science Research Center (CSRC). We also used computational resources of the TIGRESS high performance computer center at Princeton University. Funding Information: This work was supported by the Science Challenge Project (Grant No. TZ2018004) and the National Natural Science Foundation of China (Grant Nos. 51572016, U1930402, 11747167, 11847213, and 51861130360). A.S. acknowledges the support of DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences under Award No. DE-SC0007347. L.-M.L. was also supported by the Fundamental Research Funds for the Central Universities and by a Newton Advanced Fellowship under Grant No. NAFR1180242. We acknowledge the Tianhe-2JK computing time award from the Beijing Computational Science Research Center (CSRC). Publisher Copyright: {\textcopyright} 2019 Author(s).",
year = "2019",
month = nov,
day = "14",
doi = "10.1063/1.5126961",
language = "English (US)",
volume = "151",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "18",
}