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 develo** new synthesis methods, a fundamental disconnect …

Theoretical chemistry of gold

P Pyykkö - Angewandte Chemie International Edition, 2004 - Wiley Online Library
Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition -
Wiley Online Library Skip to Article Content Skip to Article Information Access ByConsortium Of …

Theoretical insights into the surface physics and chemistry of redox-active oxides

R Rousseau, VA Glezakou, A Selloni - Nature Reviews Materials, 2020 - nature.com
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …

Surface chemistry of catalysis by gold

R Meyer, C Lemire, SK Shaikhutdinov, HJ Freund - Gold Bulletin, 2004 - Springer
Numerous experimental and theoretical studies are currently being performed which are
aimed at understanding why gold starts to catalyse these reactions when its dimensions go …

Supported silver nanoparticles as photocatalysts under ultraviolet and visible light irradiation

X Chen, Z Zheng, X Ke, E Jaatinen, T ** and Au–N codo** into anatase TiO2 for enhancing the visible light photocatalytic performance
MB Kanoun, F Ahmed, C Awada, C Jonin… - International Journal of …, 2024 - Elsevier
We investigate anatase TiO 2 do** with Au to determine the change in the band gap
energy and optoelectronic properties using experimental and theoretical analysis. The …

Structure and surface chemistry of gold-based model catalysts

J Gong - Chemical reviews, 2012 - ACS Publications
Gold ([Xe] 4f 14 5d 10 6s 1) is one of the most ancient themes of investigation in science and
arts, and its renaissance now leads to an exponentially increasing number of publications …

Optimisation of accurate rutile TiO2 (110), (100), (101) and (001) surface models from periodic DFT calculations

H Perron, C Domain, J Roques, R Drot… - Theoretical Chemistry …, 2007 - Springer
In this paper, geometric bulk parameters, bulk moduli, energy gaps and relative stabilities of
the TiO 2 anatase and rutile phases were determined from periodic DFT calculations. Then …

Structure and Stability of Small TiO2 Nanoparticles

S Hamad, CRA Catlow, SM Woodley… - The Journal of …, 2005 - ACS Publications
The effect of the nanostructure on the photochemistry of TiO2 is an active field of research
owing to its applications in photocatalysis and photovoltaics. Despite this interest, little is …

Ab initio quantum simulation in solid state chemistry

R Dovesi, B Civalleri, C Roetti… - Reviews in …, 2005 - Wiley Online Library
Chapter 1 provides a tutorial on calculating structures, properties and energies of solid state
chemical systems using ab initio quantum methods. Concepts covering the direct lattice …