Amorphous inorganic semiconductors for the development of solar cell, photoelectrocatalytic and photocatalytic applications
Amorphous inorganic semiconductors have attracted growing interest due to their unique
electrical and optical properties that arise from their intrinsic disordered structure and …
electrical and optical properties that arise from their intrinsic disordered structure and …
Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Recent Progress in the Abatement of Hazardous Pollutants Using Photocatalytic TiO2-Based Building Materials
Titanium dioxide (TiO2) has been extensively investigated in interdisciplinary research (such
as catalysis, energy, environment, health, etc.) owing to its attractive physico-chemical …
as catalysis, energy, environment, health, etc.) owing to its attractive physico-chemical …
[HTML][HTML] Physicochemical interactions between amorphous metal oxide and polymer in metal–polymer hybrid materials
Laser–induced amorphous metal oxide is increasingly applied to enhancing interfacial
bonding in metal–polymer hybrid materials. This work aims to explore physicochemical …
bonding in metal–polymer hybrid materials. This work aims to explore physicochemical …
Bidimensional Engineered Amorphous a-SnO2 Interfaces: Synthesis and Gas Sensing Response to H2S and Humidity
Two-dimensional (2D) transition metal dichalcogenides (TMDs) and metal chalcogenides
(MCs), despite their excellent gas sensing properties, are subjected to spontaneous …
(MCs), despite their excellent gas sensing properties, are subjected to spontaneous …
Hybrid Density Functional Tight Binding (DFTB)─ Molecular Mechanics Approach for a Low-Cost Expansion of DFTB Applicability
G Budiutama, R Li, S Manzhos… - Journal of Chemical …, 2023 - ACS Publications
The density functional-based tight binding (DFTB) method has seen a rise in adoption for
materials modeling, as it offers significant improvement in scalability with accuracy …
materials modeling, as it offers significant improvement in scalability with accuracy …
Temperature-Dependent Communication between Pt/Al2O3 Catalysts and Anatase TiO2 Dilutant: the Effects of Metal Migration and Carbon Transfer on the Reverse …
In heterogeneous catalysis, unexpected effects from the supposedly inert reactor dilutant are
not rare but related understanding is lacking and inconsistent. Here, we report investigations …
not rare but related understanding is lacking and inconsistent. Here, we report investigations …
Enhancing thermoelectric properties of isotope graphene nanoribbons via machine learning guided manipulation of disordered antidots and interfaces
Structural manipulation at the nanoscale breaks the intrinsic correlations among different
energy carrier transport properties, achieving high thermoelectric performance. However …
energy carrier transport properties, achieving high thermoelectric performance. However …
Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT
D Selli, G Fazio, C Di Valentin - The Journal of Chemical Physics, 2017 - pubs.aip.org
TiO 2 nanoparticles (NPs) are nowadays considered fundamental building blocks for many
technological applications. Morphology is found to play a key role with spherical NPs …
technological applications. Morphology is found to play a key role with spherical NPs …
Photocatalytic removal of gaseous ethanol, acetaldehyde and acetic acid: From a fundamental approach to real cases
The photocatalytic oxidation of volatile organic compounds (VOCs) has been extensively
investigated. With respect to water treatment, photocatalytic degradation of air pollutants is …
investigated. With respect to water treatment, photocatalytic degradation of air pollutants is …