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Tailoring Titanium Dioxide Nanoparticles for Water Purification Applications
(Novi Sad : Faculty of Technical Sciences, 2021)
Photocatalytic degradation is an increasingly popular solution to the problem of water pollution due to its effectiveness and versatility. Different structural modifications are used to enhance the performance of the ...
Property Prediction Using Machine Learning – A Case Study of Metal Hydrides
(CYSENI 2021 - 17th International Conference of Young Scientists on Energy and Natural Sciences Issues : Proceedings, 2021)
Accurate prediction of reversible metal hydride formation enthalpy is one of the key requirements for a rapid design of new hydrogen storage and nickel-metal-hydride battery materials. In the last decades, DFT (density ...
DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs
(International Journal of Hydrogen Energy, 2021)
AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our ...
Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study
(International Journal of Hydrogen Energy, 2021)
LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of ...
An insight into the efficient dimethoate adsorption on graphene-based materials—a combined experimental and dft study
(Applied Sciences, 2021)
The development of highly efficient methods for removing hazardous substances from the environment attracts increasing attention. Understanding the basic principles of the removal processes using graphene materials is ...
Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level
(Materials, 2021)
Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B ...