R. Haggam

Design Strategies for Complex Hydrides AMg 3 H 9 (A = Tc, Ru, Rh) for Hydrogen Storage: A DFT Investigation

In this study, their structural, electronic, mechanical, and hydrogen storage properties were systematically examined using density functional theory (DFT). The hydrides were structurally optimized with a lattice parameter of 4.569 Å, 4.596 Å and 4.627 Å for TcMg 3 H 9 , RuMg 3 H 9 and RhMg 3 H 9 respecti...

DFT-based computational screening of the ability of C60-based nanostructures to adsorb the diethylcyclidine drug.

Dieticyclidine (DTC) is a psychoactive compound for which efficient capture and identification remain analytically relevant. In this study, density functional theory calculations were used to comparatively screen pristine C60 and the substitutionally doped BC59 and SiC59 nanocages as candidate platforms for DTC adsorpt...

Electrochemical performance of BiCrO3-Cr2O3 composite for advanced asymmetric supercapacitors

Efficient Electroadsorptive Capture of Perfluorooctanoic Acid Using a Regenerable Ti3C2Tx MXene Electrode Modified with Flower-Like CuO Nanorod Assemblies.

Perfluorooctanoic acid (PFOA) is a persistent anionic contaminant that remains difficult to remove through conventional water-treatment processes. In this study, Ti3C2Tx MXene/copper (II) oxide composite electrodes with different MXene loadings were fabricated through electrostatic self-assembly and evaluated for PFOA...

Comparative performance of CuCo₂S₄ and NiCo₂O₄ electrodes grown on nickel foam for supercapacitor applications

First‐Principles Investigation of Stable Rare‐Earth Perovskite TmLiH3 and YbLiH3 Hydrides for Solid‐State Hydrogen Storage

First‐principles density functional theory (DFT) computations were conducted to examine the structural, electrical, optical, mechanical, and hydrogen storage properties of the rare‐earth‐based perovskite hydrides XLiH3 (X = Tm, Yb). The cubic structures were optimized in space group Pm3¯m$Pm\bar{3}m$ with approximately...

First-Principles Investigation of Structural, Electronic, and Hydrogen Storage Properties of Al-Based Perovskite Hydrides XAlH 3 (X = Ga, In, Tl)

The global movement toward sustainable energy has created growing interest in green hydrogen as a key technology for future energy systems. However, the safe and efficient storage of hydrogen remains a significant challenge. In this study, first-principles calculations were used to examine the phase stability, optoel...