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 …

Theoretical insights into the mechanism of photocatalytic reduction of CO2 and water splitting over II-VI zinc chalcogenide semiconductor

S Hussain, X Yang, J Yang, Q Li - Materials Today Sustainability, 2024 - Elsevier
The reduction of greenhouse gas emissions and the energy problem, which have received a
lot of attention recently, can be addressed in substantial ways through photocatalytic carbon …

[HTML][HTML] Indirect daylight oxidative degradation of polyethylene microplastics by a bio-waste modified TiO2-based material

P Amato, M Fantauzzi, F Sannino, I Ritacco… - Journal of Hazardous …, 2024 - Elsevier
Microplastics are recognized as an emerging critical issue for the environment. Here an
innovative chemical approach for the treatment of microplastics is proposed, based on an …

Origin of the Improved Photoelectrochemical and Photocatalytic Activity in a ZnO-TiO2 Nanohybrid Revealed by Experimental and Density Functional Theory Studies

A Das, D Liu, Y Wu, BA Abzakh… - The Journal of …, 2024 - ACS Publications
Heterojunctions of metal oxides have attracted a great deal of attention as photo (electro)
catalysts owing to their excellent photoactivity. While multiple fundamental studies have …

MIL-100 (Fe)-hybridized nanofibers for adsorption and visible light photocatalytic degradation of water pollutants: Experimental and DFT approach

H Lee, H Lee, S Ahn, J Kim - ACS omega, 2022 - ACS Publications
As rapid industrial growth spawns severe water contamination and a far-reaching impact on
environmental safety, the development of a purification system is in high demand. Herein, a …

Construction of TiO2/TiOF2 heterojunction as a cathode material for high-performance Mg2+/Li+ hybrid-ion batteries

J Yu, Q Tang, Y Liu, Y Zhu, J Zhang, J Wang… - Journal of Colloid and …, 2023 - Elsevier
Anatase TiO 2 has attracted significant interest as a cathode material for Mg-ion batteries or
Mg 2+/Li+ hybrid-ion batteries. However, owing to the semiconductor property and slower …

Behavior of N-Doped TiO2 and N-Doped ZnO in Photocatalytic Azo Dye Degradation under UV and Visible Light Irradiation: A Preliminary Investigation

O Sacco, A Mancuso, V Venditto, S Pragliola, V Vaiano - Catalysts, 2022 - mdpi.com
N-doped TiO2 (N-TiO2) and N-doped ZnO (N-ZnO) were synthesized utilizing ammonia as a
dopant source. The chemico-physical characteristics of synthesized samples were studied …

[图书][B] Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

GI Cristina, M Marazzi - 2023 - books.google.com
Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and
Synergy with Experimental Approaches provides a comprehensive overview of photoactive …

Experimental and theoretical study of Cr (VI) photoreduction and adsorption onto SO42−-doped TiO2 obtained by plasma electrolytic oxidation

S Amaya-Roncancio, DA Torres-Ceron… - Materials Today …, 2023 - Elsevier
Abstract TiO 2/SO 4 2− surfaces obtained by plasma electrolytic oxidation were used for the
reduction of Cr (VI) to Cr (III) present in wastewater, in order to study the behavior of TiO …

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 …

I Ritacco, M Farnesi Camellone, L Caporaso… - …, 2023 - Wiley Online Library
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 …