TiO 2-based nanomaterials have attracted prodigious attention as a photocatalysts in
numerous fields of applications. In this thematic issue, the mechanism behind the …

Nanoparticles are highly efficient additives for modification of cement products, even at small
concentrations (≤ 1%). The main modifications are (typical ranges shown, though great …

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …

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 …

Solid catalysts are very useful functional materials, which are used in 90% of industrial
processes. The most important are the supported ones. In these catalysts, nanoparticles of …

Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

Owing to their scientific and technological importance, inorganic single crystals with highly
reactive surfaces have long been studied,,,,,,,,,,,,. Unfortunately, surfaces with high reactivity …

1. INTRODUCTION Titania (TiO2) is one of the most chemically stable, environmentally
compatible, and functionally versatile oxide materials. Due to its modified material properties …

Defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen
vacancies in particular, play a major role in a variety of technological applications. This is the …

Methanol adsorption on clean and hydrated anatase TiO2 (001)-1× 1 is studied using
density functional theory calculations and first principles molecular dynamics simulations. It …