Date of Award

1-1-2014

Language

English

Document Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

College/School/Department

Department of Nanoscale Science and Engineering

Program

Nanoscale Sciences

Content Description

1 online resource (xx, 159 pages) : color illustrations.

Dissertation/Thesis Chair

Yongqiang Xue

Committee Members

John Elter, Michael Carpenter, Carl Ventrice, Vincent LaBella

Keywords

Adsorbate, DFT, ESM, TiO2, vDW-DFT, Water, Titanium dioxide, Surface active agents, Adsorption, Electric fields, Nanostructured materials

Subject Categories

Nanoscience and Nanotechnology | Physical Chemistry | Physics

Abstract

TiO2 is a semiconducting material that has been used extensively in many industrial applications, and recently has become a candidate for photocatalytic water splitting, fuel cell anode support materials, sensors, and other novel nanodevices. The interface of TiO2 with water, historically well-studied but still poorly understood, presents a ubiquitous environmental challenge towards the ultimate practical usefulness of these technologies. Ground-state density functional theory (DFT) calculations studying the characteristics of molecular adsorption on model surfaces have been studied for decades, showing constant improvement in the description of the energetics and electronic structure at interfaces. These simulations are invaluable in the materials science innovation pipeline because they can interpret the results of experiments and investigate properties at the nanoscale that traditional methods cannot reach.

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