Efficient hydrogen storage in LiMgF3: A first principle study

Muhammad Mubashir, Mubashar Ali, Zunaira Bibi, +2

International Journal of Hydrogen Energy

Hydrogen Energy TechnologyChemical EngineeringEngineeringHydrogen TransportEnergy Storage +4

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

Mubashar Ali, Quratul Ain, Muath Alkadi, +6

Journal of Energy Storage

Energy Storage MaterialsMaterials ScienceHydrogen Energy TechnologyFirst-principles EvaluationEngineering +9

A precise prediction of structure stability and hydrogen storage capability of KCdH3 perovskite hydride using density functional theory calculations

Quratul Ain, Haider T. Naeem, Mubashar Ali, +5

Journal of Energy Storage

Materials ScienceEngineeringHydrogen TransitionNatural SciencesKcdh3 Perovskite Hydride +9

A Computational Investigation of Lithium‐Based Metal Hydrides for Advanced Solid‐State Hydrogen Storage

Mubashar Ali, Zunaira Bibi, Muhammad Mubashir, +3

ChemistrySelect

Hydrogen Energy TechnologyEngineeringAbstract Hydrogen StorageChemistryHydrogen Generation +15

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

Mubashar Ali, Zunaira Bibi, M.W. Younis, +1

Inorganic Chemistry Communications

Ii-vi SemiconductorTransition Metal ChalcogenidesEngineeringPhysicsNatural Sciences +9

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

Mubashar Ali, Zunaira Bibi, M.W. Younis, +5

International Journal of Hydrogen Energy

Materials ScienceEngineeringFirst-principles StudyHydrogen Storage CharacteristicsEnergy Storage +5

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

Mubashar Ali, Zunaira Bibi, Muhammad Awais, +2

International Journal of Hydrogen Energy

Materials ScienceEngineeringHydrogen TransitionEnergy StorageHydrogen Utilization +5

First‐principles investigation of structural, mechanical, and optoelectronic properties of Hf ₂ AX (A═Al, Si and X═C, N) MAX phases

Mubashar Ali, Zunaira Bibi, M.W. Younis, +2

Journal of the American Ceramic Society

Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach

Muhammad Mubashir, Mubashar Ali, Zunaira Bibi, +4

Journal of Molecular Graphics and Modelling

Materials ScienceHydrogen Storage ApplicationsHydrogen Energy TechnologyEngineeringPerovskite Solar Cell +8

First-principles prediction of antimony based XSbF3 (X = Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties

Muhammad Mubashir, Zunaira Bibi, Mubashar Ali, +3

Physica B Condensed Matter

Materials ScienceLead-free PerovskitesEngineeringInorganic MaterialApplied Physics +7