[HTML][HTML] Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments

V Etacheri, C Di Valentin, J Schneider… - … of Photochemistry and …, 2015 - Elsevier
The remarkable achievement by Fujishima and Honda (1972) in the photo-electrochemical
water splitting results in the extensive use of TiO 2 nanomaterials for environmental …

A surface science perspective on TiO2 photocatalysis

MA Henderson - Surface Science Reports, 2011 - Elsevier
The field of surface science provides a unique approach to understanding bulk, surface and
interfacial phenomena occurring during TiO 2 photocatalysis. This review highlights, from a …

Photocatalytic activity of TiO 2 nanoparticles: a theoretical aspect

Y Nam, JH Lim, KC Ko, JY Lee - Journal of Materials Chemistry A, 2019 - pubs.rsc.org
TiO2 photocatalysts have been widely used in the field of renewable energy and
environmental clean-up. However, the large band gap of TiO2, along with the fast …

Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

F De Angelis, C Di Valentin, S Fantacci… - Chemical …, 2014 - ACS Publications
Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

Water oxidation on pure and doped hematite (0001) surfaces: Prediction of Co and Ni as effective dopants for electrocatalysis

P Liao, JA Keith, EA Carter - Journal of the American Chemical …, 2012 - ACS Publications
In photoelectrochemical cells, sunlight may be converted into chemical energy by splitting
water into hydrogen and oxygen molecules. Hematite (α-Fe2O3) is a promising photoanode …

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

C Di Valentin, G Pacchioni… - The Journal of Physical …, 2009 - ACS Publications
Defect states in reduced and n-type doped titania are of fundamental importance in several
technologically important applications. Still, the exact nature of these states, often referred to …

Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations

BJ Morgan, GW Watson - The Journal of Physical Chemistry C, 2010 - ACS Publications
The formations of intrinsic n-type defects, that is, oxygen vacancies and titanium interstitials,
in rutile and anatase TiO2 have been compared using GGA+ U calculations. In both crystal …

Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+ U, and hybrid DFT calculations

E Finazzi, C Di Valentin, G Pacchioni… - The Journal of chemical …, 2008 - pubs.aip.org
The removal of lattice O atoms, as well as the addition of interstitial H atoms, in TiO 2 is
known to cause the reduction in the material and the formation of “Ti 3+” ions. By means of …

A visible-light-driven photoelectrochemical sensor for the sensitive and selective detection of chlorpyrifos via CoS2 quantum dots/CdS nanowires nanocomposites …

L Zhang, L Feng, X Zhuang, P Tang, G Chen… - Chemical Engineering …, 2023 - Elsevier
A visible-light-responsive photoelectrochemical (PEC) sensor was proposed for the
sensitive and selective analysis of chlorpyrifos (CPF) by synergistically using CoS 2 …

Choice of U for DFT+U Calculations for Titanium Oxides

Z Hu, H Metiu - The Journal of Physical Chemistry C, 2011 - ACS Publications
Many recent articles have suggested that density functional theory (DFT) with the
generalized-gradient approximation does not provide the correct electronic structure for the …