Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide
V Butera - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The application of density functional theory (DFT) methods in catalysis has been fast
growing in the last decades thanks to both the availability of more powerful high computing …
growing in the last decades thanks to both the availability of more powerful high computing …
Green routes to silicon-based materials and their environmental implications
The “greening” of silicon chemistry is fundamentally important for the future of the field.
Traditional methods used to make silicon-based materials rely on carbon rich processes that …
Traditional methods used to make silicon-based materials rely on carbon rich processes that …
DFT Study of GaN Clusters Decorated with Rh and Pt Nanoparticles for the Photochemical Reduction of CO2
Obtaining chemicals and fuels from the reduction of carbon dioxide (CO2) represents a
promising strategy to mitigate the growing greenhouse gas emissions. Because of the high …
promising strategy to mitigate the growing greenhouse gas emissions. Because of the high …
Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer
Single atom catalysts (SACs) have received great attention due to their promising catalytic
activity and sustainability. In this regard, the catalytic activity toward CO 2 conversion …
activity and sustainability. In this regard, the catalytic activity toward CO 2 conversion …
From SiO2 to Alkoxysilanes for the Synthesis of Useful Chemicals
The transformation of silica (SiO2) to useful chemicals is difficult to explore because of the
strength of the Si–O bond and thermodynamic stability of the SiO2 structure. The direct …
strength of the Si–O bond and thermodynamic stability of the SiO2 structure. The direct …
Sustainable catalytic synthesis of diethyl carbonate
WS Putro, A Ikeda, S Shigeyasu, S Hamura… - …, 2021 - Wiley Online Library
New sustainable approaches should be developed to overcome equilibrium limitation of
dialkyl carbonate synthesis from CO2 and alcohols. Using tetraethyl orthosilicate (TEOS) …
dialkyl carbonate synthesis from CO2 and alcohols. Using tetraethyl orthosilicate (TEOS) …
Photochemical CO 2 conversion on pristine and Mg-doped gallium nitride (GaN): a comprehensive DFT study based on a cluster model approach
The photochemical reduction of carbon dioxide (CO2) into methanol is very appealing since
it requires sunlight as the only energy input. However, the development of highly selective …
it requires sunlight as the only energy input. However, the development of highly selective …
Gallium Nitride‐based Materials as Promising Catalysts for CO2 Reduction: A DFT Study on the Effect of CO2 Coverage and the Incorporation of Mg Doping or …
Catalytic CO2 conversion to fuels and chemicals is important for mitigating the climate
change and reducing the dependence on fossil resources. In order to achieve this goal on a …
change and reducing the dependence on fossil resources. In order to achieve this goal on a …
In-depth DFT insights into the crucial role of hydrogen bonding network in CO2 fixation into propylene oxide promoted by Biomass-Derived deep eutectic solvents
The CO 2 fixation into epoxide to produce cyclic carbonate is a promising route to realize the
large-scale utilization of CO 2. In this work, a detailed DFT investigation has been carried out …
large-scale utilization of CO 2. In this work, a detailed DFT investigation has been carried out …
d-Glucose Adsorption on the TiO2 Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approaches
Titanium dioxide (TiO2) has been extensively studied as a suitable material for a wide range
of fields including catalysis and sensing. For example, TiO2-based nanoparticles are active …
of fields including catalysis and sensing. For example, TiO2-based nanoparticles are active …