Visible-light driven heterojunction photocatalysts for water splitting–a critical review
Solar driven catalysis on semiconductors to produce clean chemical fuels, such as
hydrogen, is widely considered as a promising route to mitigate environmental issues …
hydrogen, is widely considered as a promising route to mitigate environmental issues …
Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters
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 …
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
Photocatalytic activity of TiO 2 nanoparticles: a theoretical aspect
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 …
environmental clean-up. However, the large band gap of TiO2, along with the fast …
ωB2PLYP and ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies
M Casanova-Páez, MB Dardis… - Journal of chemical …, 2019 - ACS Publications
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 …
ground-state properties and electronic excitations. Nevertheless, the lack of a long-range …
Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2
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 …
formation of composite structures through the modification of anatase and rutile TiO2 with …
Do** and dedo** processes of polypyrrole: DFT study with hybrid functionals
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** …
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, do** …
Combining density functional theory and CFD-PBM model to predict TiO2 nanoparticle evolution during chemical vapor deposition
Preparation of TiO 2 nanoparticles by TiCl 4 hydrolysis during chemical vapor deposition
(CVD) is one of the effective techniques for producing TiO 2 nanoparticles, while the …
(CVD) is one of the effective techniques for producing TiO 2 nanoparticles, while the …
Oxygen evolution at hematite surfaces: the impact of structure and oxygen vacancies on lowering the overpotential
X Zhang, P Klaver, R van Santen… - The Journal of …, 2016 - ACS Publications
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 …
limitations of water splitting. Most research has focused so far on the OER at flat metal oxide …
When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional …
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 …
atom-centered orbitals have been carried out to explore the relative stability, atomic, and …
[HTML][HTML] Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives
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 …
scenario. Substantial efforts to produce green hydrogen from water splitting, biomass and …