1. INTRODUCTION Bulk gold, being the most stable among all metals, was for many years
considered as an inert catalyst. However, gold particles with size on the scale of nanometers …

Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …

In this review, we highlight recent progress (2008–2016) in infrared reflection absorption
spectroscopy (IRRAS) studies on oxide powders achieved by using different types of metal …

To probe metal particle/reducible oxide interactions density functional theory based ab initio
molecular dynamics studies were performed on a prototypical metal cluster (Au20) …

We present results of ab initio electronic structure and molecular dynamics simulations
(AIMD), as well as a microkinetic model of CO oxidation catalyzed by TiO2 supported Au …

Gold can be deposited as nanoparticles (NPs) with diameters of 2–5 nm and clusters with
diameters less than 2 nm on a variety of materials such as oxides, carbides, and sulfides of …

Polaron formation plays a major role in determining the structural, electrical, and chemical
properties of ionic crystals. Using a combination of first-principles calculations, scanning …

By a combination of electron paramagnetic resonance spectroscopy, finite-temperature ab
initio simulations, and electronic structure analyses, the activation of molecular dioxygen at …

The local approximations to exchange–correlation functionals that are widely used in Kohn–
Sham density functional theory usually underestimate band gaps and molecular excitation …

We report experimental as well as theoretical evidence that suggests Au–CO complex
formation upon the exposure of CO to active sites (step edges and threading dislocations) …