First-principles evaluation of LiCaF3-αHα as an effective material for solid-state hydrogen storage

M Ali, Q Ain, M Alkadi, J Munir, Z Bibi, MW Younis… - Journal of Energy …, 2024 - Elsevier
Hydrogen energy has attracted a lot of interest as a renewable and sustainable energy
source, but there are a few technical impediments associated with its storage. Solid-state …

Exploring promising KAH3 (A= Ca, Sr and Ba) hydrides for solid-state hydrogen storage and thermoelectric applications

M Mubashir, M Ali, M Yousaf, H Huang… - International Journal of …, 2024 - Elsevier
The implementation of hydrogen energy as a renewable and ecologically friendly energy
carrier has generated significant interest, however, efficient storage remains a formidable …

Study of alkaline metals hydrides RbXH3 (X= Mg/Ca/Sr/Ba) for green energy and hydrogen storage applications

M mana Al-Anazy, GM Mustafa, O Zayed… - International Journal of …, 2024 - Elsevier
The potential of hydrogen as an energy source has positioned hydrogen storage as a
prominent research domain in the current era. Innovative perovskite compounds have …

Structural, optoelectronic and thermodynamical insights into 2H-ZrO2: A DFT investigation

M Ali, Z Bibi, MW Younis, MA Iqbal - Inorganic Chemistry Communications, 2024 - Elsevier
The monolayer transition metal dichalcogenides have appeared to be an intriguing area of
ongoing research in two-dimensional materials. In this study, we have investigated the …

Effective hydrogen storage in Na2 (Be/Mg) H4 hydrides: Perspective from density functional theory

M Ali, Z Bibi, M Awais, MW Younis, N Sfina - International Journal of …, 2024 - Elsevier
The utilization of hydrogen energy has garnered significant attention as a viable and
environmentally friendly energy alternative. However, there exist some technological …

Controlled dynamic variation of interfacial electronic and optical properties of sodium-intercalated silicene/hBN heterostructure

M Ali, M Yousaf, J Munir, MJI Khan, Q ul Ain… - … Physical Journal Plus, 2023 - epjplus.epj.org
Dynamical variation of the properties of materials in a controllable and reversible manner is
highly desirable for obtaining next-generation multifunctional materials. This work involves …

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

MW Younis, M Yousaf, T Akhter, M Ali… - … and Simulation in …, 2024 - iopscience.iop.org
The study demonstrates layer-sliding-mediated controlled interfacial engineering to induce
multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two …

A computational investigation of lithium‐based metal hydrides for advanced solid‐state hydrogen storage

M Ali, Z Bibi, M Mubashir, MW Younis, U Afzal… - …, 2024 - Wiley Online Library
Hydrogen storage is a crucial step in commercializing hydrogen‐based energy production.
Solid‐state hydrogen storage has gained much attention from researchers and needs …

Physical properties and defect processes of Zr3AC2 (A= Al and Si) MAX phases: Implication for radiation tolerance

M Ali, M Yousaf, G Murtaza, J Munir - Materials Science and Engineering: B, 2024 - Elsevier
Various MAX materials exhibit highly disparate ability to tolerate radiation damage when
subjected to ion irradiation and fast neutrons. In this context, we employed the first …

Enhancement of hydrogen storage characteristics of Na2CaH4 hydrides by introducing the Mg and Be dopant: A first-principles study

M Ali, Z Bibi, MW Younis, K Majeed, U Afzal… - International Journal of …, 2024 - Elsevier
This work utilizes the DFT calculations to investigate the physical properties and hydrogen
storage capabilities of pristine and Mg/Be (Na 2 Ca 0.5 (Mg/Be) 0.5 H 4) doped Na 2 CaH 4 …