A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

12 September 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO2 with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a
monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the
variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in
the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

Keywords

Surface reactivity
Ab initio molecular dynamics

Supplementary materials

Title
Description
Actions
Title
Figure1
Description
Actions
Title
Figure2
Description
Actions
Title
Figure3
Description
Actions
Title
Figure4
Description
Actions
Title
SI Figure1
Description
Actions
Title
SI Figure2
Description
Actions
Title
SI Figure3
Description
Actions
Title
SI Figure4
Description
Actions
Title
SI
Description
Actions
Title
TOC
Description
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.