Single-atom catalysis: Insights from model systems
F Kraushofer, GS Parkinson - Chemical Reviews, 2022 - ACS Publications
The field of single-atom catalysis (SAC) has expanded greatly in recent years. While there
has been much success developing new synthesis methods, a fundamental disconnect …
has been much success developing new synthesis methods, a fundamental disconnect …
Theoretical insights into the surface physics and chemistry of redox-active oxides
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
Structure of a model TiO2 photocatalytic interface
The interaction of water with TiO2 is crucial to many of its practical applications, including
photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years …
photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years …
Structure of Clean and Adsorbate-Covered Single-Crystal Rutile TiO2 Surfaces
TiO 2 is exploited in a number of applications, including solar power, catalysis, gas sensing,
and corrosion protection, where surface properties are central to operation. This commercial …
and corrosion protection, where surface properties are central to operation. This commercial …
Chemical reactions on rutile TiO 2 (110)
Understanding the surface chemistry of TiO2 is key to the development and optimisation of
many technologies, such as solar power, catalysis, gas sensing, medical implantation, and …
many technologies, such as solar power, catalysis, gas sensing, medical implantation, and …
Thermally-driven processes on rutile TiO2 (1 1 0)-(1× 1): A direct view at the atomic scale
Z Dohnálek, I Lyubinetsky, R Rousseau - Progress in Surface Science, 2010 - Elsevier
The technological importance of TiO2 has led to a broad effort aimed at understanding the
elementary steps that underlie catalytic and photocatalytic reactions. The most stable …
elementary steps that underlie catalytic and photocatalytic reactions. The most stable …
Oxide surface science
U Diebold, SC Li, M Schmid - Annual review of physical …, 2010 - annualreviews.org
Most metals are oxidized under ambient conditions, and metal oxides show interesting and
technologically promising properties. This has motivated much recent research on oxide …
technologically promising properties. This has motivated much recent research on oxide …
A DFT-D study of structural and energetic properties of TiO2 modifications
The structures and relative energies of the three naturally occurring modifications of titanium
dioxide (rutile, brookite and anatase) were investigated. For an accurate description, atom …
dioxide (rutile, brookite and anatase) were investigated. For an accurate description, atom …
Surface structures and thermodynamics of low-index of rutile, brookite and anatase–A comparative DFT study
TR Esch, I Gadaczek, T Bredow - Applied Surface Science, 2014 - Elsevier
Titania surfaces have been studied theoretically and experimentally for many decades due
to their photocatalytic properties. In this paper we present a theoretical study where we …
to their photocatalytic properties. In this paper we present a theoretical study where we …
Particles Morphology and Surface Properties As Investigated by HRTEM, FTIR, and Periodic DFT Calculations: From Pyrogenic TiO2 (P25) to Nanoanatase
By combining electron microscopy, FTIR spectroscopy of different CO isotopic mixtures, and
DFT calculations, a complete assignment of the IR spectrum of CO adsorbed on P25 (a …
DFT calculations, a complete assignment of the IR spectrum of CO adsorbed on P25 (a …