Solar driven catalysis on semiconductors to produce clean chemical fuels, such as
hydrogen, is widely considered as a promising route to mitigate environmental issues …

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 …

Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Double-hybrid density functionals are currently the most accurate density functionals for
ground-state properties and electronic excitations. Nevertheless, the lack of a long-range …

Work on the design of new TiO2 based photocatalysts is described. The key concept is the
formation of composite structures through the modification of anatase and rutile TiO2 with …

Simulations of the oxygen evolution reaction (OER) are essential for understanding the
limitations of water splitting. Most research has focused so far on the OER at flat metal oxide …

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, do** …

All electron relativistic density functional theory (DFT) based calculations using numerical
atom-centered orbitals have been carried out to explore the relative stability, atomic, and …

Hydrogen plays an important role in develo** a clean and sustainable future energy
scenario. Substantial efforts to produce green hydrogen from water splitting, biomass and …

This review summarizes recent developments, challenges, and strategies in the field of
modeling and simulations of photoelectrochemical (PEC) water oxidation. We focus on …