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A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
(Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 2020)
Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most ...
Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
(Processing and Application of Ceramics, 2019)
A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and ...
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 MgH2 and AlH3 hydrides doped with 3d transition metals / DFT studija MgH2 i AlH3 hidrida dopiranih 3d prelaznim metalima
(Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM, 2023)
The electronic structures of lightweight binary hydrides MgH2 and AlH3 doped with 3d transition metals (TM=Sc, Ti, Mn, and Cu) were investigated using first-principles calculations. The influence of 3d states of TM was ...
Improving the HER Activity and Stability of Pt Nanoparticles by Titanium Oxynitride Support
(ACS Catalysis, 2022)
Water electrolysis powered by renewables is regarded as the feasible route for the production of hydrogen, obtained at the cathode side through electrochemical hydrogen evolution reaction (HER). Herein, we present a rational ...
Metal Hydride Conversion Anodes for Alkali-Ion Batteries – A Machine Learning Perspective
(TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book, 2023)
Aiming for the increased utilization of renewable energy and a decrease in carbon footprint, electrochemical energy conversion plays a vital role in many applications. Improvements in battery materials aim for cheaper and ...
High-throughput screening of novel hydrogen storage materials – ML approach
(Kragujevac : Institute for Information Technologies, University of Kragujevac, 2023)
Hydride formation in metals is a widely studied and applied phenomenon necessary to transition to clean energy solutions and various technological applications. We focus on three perspective applications of these materials, ...
Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory
(Chemosensors, 2023)
Herein, a screen–printed diamond electrode (SPDE) coupled with a “point-of-care” platform (30 µL-drop concepts, single-drop-detection approach) was successfully applied for the electrochemical determination of pterostilbene ...
DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys
(TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book, 2023)
Interaction of nickel and nickel alloys with hydrogen is a topic of interest in hydrogen production
and storage, and also due to the unwanted hydrogen embattlement in the nickel-containing alloys.
The strength of the ...