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.
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14 November 2019
Research Article|
November 08 2019
Structure and reactivity of highly reduced titanium oxide surface layers on TiO2: A first-principles study
Special Collection:
Oxide Chemistry and Catalysis
Bo Wen
;
Bo Wen
1
Beijing Computational Science Research Center
, Beijing 100193, China
2
Department of Chemistry, Princeton University
, Princeton, New Jersey 08544, USA
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Li-Min Liu;
Li-Min Liu
3
School of Physics, Beihang University
, Beijing 100191, China
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Annabella Selloni
Annabella Selloni
a)
2
Department of Chemistry, Princeton University
, Princeton, New Jersey 08544, USA
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
Note: This article is part of the JCP Special Topic on Oxide Chemistry and Catalysis.
J. Chem. Phys. 151, 184701 (2019)
Article history
Received:
September 06 2019
Accepted:
October 23 2019
Citation
Bo Wen, Li-Min Liu, Annabella Selloni; Structure and reactivity of highly reduced titanium oxide surface layers on TiO2: A first-principles study. J. Chem. Phys. 14 November 2019; 151 (18): 184701. https://doi.org/10.1063/1.5126961
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