Chemical effect of alkaline-earth metals (Be, Mg, Ca) substitution of BFe2XH hydride perovskites for applications as hydrogen storage materials: A DFT perspective

Publication Type

Journal Article

Name of Author

Favour A. Nelson, University of Calabar, Calabar, Nigeria
Ali A. Basem, University of Warith Al-Anbiyaa, Karbala, Iraq
Dehyaa J. Jasim, Al-Amarah University College, Amarah, Iraq
Terkumbur Emmanuel Gber, University of Calabar, Calabar, Nigeria
Magu Odey Magu, University of Calabar, Calabar, NigeriaFollow
Abdullah Faiz Al Asmari, King Khalid University
Saiful Islam, King Khalid University

Publication Date (Issue Year)

2024

Journal Name

International Journal of Hydrogen Energy

Abstract

This study investigated the effect of alkaline-earth metals (X = Be, Mg, Ca) substitution of BFe₂XH perovskite materials and the potential applications for hydrogen storage utilizing density functional theory (DFT) approach at the GGA-PBE and the HSE06 methods. The mechanical properties of the studied systems demonstrate the mechanical stability of BFe₂MgH, making it the most mechanically robust compound. While the Pugh ratio suggests that BFe₂BeH was brittle, while BFe₂CaH showed greater ductility, anisotropic factors confirm that all compounds are anisotropic, indicating directional dependence in their properties. The electronic band structure analysis using the HSE06 and the GGA-PBE suggests that the studied perovskites are metallic due to a calculated bandgap of zero. In terms of optical/optoelectronic properties, BFe₂MgH exhibits the highest optical conductivity, absorption coefficient, and energy loss function, indicating its superior ability to absorb light and transfer electrons. For practical applications, the hydrogen storage capacity is assessed, with BFe₂BeH showing the highest gravimetric and volumetric capacities. These promising results suggest the potential use of BFe₂BeH as an efficient material for hydrogen storage.

Keywords

alkaline-earth metals (Be, Mg, Ca), BFe2XH hydride perovskites, A DFT perspective

Rsif Scholar Name

Thomas Odey Magu

Rsif Scholar Nationality

Nigeria

Cohort

Cohort 4

Thematic Area

Energy including Renewables

Africa Host University (AHU)

University of Port Harcourt (UNIPORT), Nigeria

Funding Statement

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through large group Research Project under grant number RGP2/72/44

Recommended Citation

Nelson, F. A., Basem, A. A., Jasim, D. J., Gber, T. E., Magu, M. O., Asmari, A. F., & Islam, S. (2024). Chemical effect of alkaline-earth metals (Be, Mg, Ca) substitution of BFe2XH hydride perovskites for applications as hydrogen storage materials: A DFT perspective. International Journal of Hydrogen Energy, 79, 1191-1200. https://doi.org/10.1016/j.ijhydene.2024.07.063