Issue 33, 2022

Modeling titanium dioxide nanostructures for photocatalysis and photovoltaics

Abstract

Heterogenous photocatalysis is regarded as a holy grail in relation to the energy and environmental issues with which our society is currently struggling. In this context, the characterization of titanium dioxide nanostructures and the relationships between structural/electronic parameters and chemical/physical–chemical properties is a primary target, whose achievement is in high demand. Theoretical simulations can strongly support experiments to reach this goal. While the bulk and surface properties of TiO2 materials are quite well understood, the field of nanostructures still presents a few unexplored areas. Here we consider possible approaches for the modeling of reduced and extended TiO2 nanostructures, and we review the main outcomes of the investigation of the structural, electronic, and optical properties of TiO2 nanoparticles and their relationships with the size, morphology, and shape of the particles. Further investigations are highly desired to fill the gaps still remaining and to allow improvements in the efficiencies of these materials for photocatalytic and photovoltaic applications.

Graphical abstract: Modeling titanium dioxide nanostructures for photocatalysis and photovoltaics

Article information

Article type
Review Article
Submitted
23 5月 2022
Accepted
25 7月 2022
First published
25 7月 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2022,13, 9485-9497

Modeling titanium dioxide nanostructures for photocatalysis and photovoltaics

F. Nunzi and F. De Angelis, Chem. Sci., 2022, 13, 9485 DOI: 10.1039/D2SC02872G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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