Improving the hydrogen storage and ammonia detection and capture in BeN3 monolayer via lithium decoration and strain engineering
Year: 2025
Type: article
Abstract: Hydrogen and ammonia are promising candidates for future energy applications due to their potential for clean and efficient power generation. However, their storage remains a critical challenge, necessitating the search for advanced materials with high capacity and reversibility. This study explores the potential of the new BeN 3 monolayer for hydrogen storage, ammonia detection, and capture using density functional theory. Due to weak adsorption of hydrogen molecules, a one-sided lithium decoration was introduced to enhance storage capacity. Lithium atoms preferentially bind to nitrogen sites with an energy of −1.37 eV and diffusion barriers of 1.00 eV and 0.62 eV along two stable positions, indicating stability without aggregation. The decorated monolayer can adsorb 16H 2 molecules, achieving a gravimetric storage capacity of 6.83 wt%, surpassing the DOE's 2025 target of 6.5 wt%. This modification increases the adsorption energy of hydrogen molecules from −0.06 eV to −0.18 eV in a fully occupied monolayer, demonstrating a promising strategy for improving storage. Additionally, band gap variation after NH 3 adsorption on intrinsic BeN 3 indicates potential for ammonia detection. Biaxial strain engineering was applied for capture tailoring, with an 8 % strained monolayer showing phonon stability and adsorption energy of −0.58 eV, enabling effective capture and release control.
Source: Journal of Power Sources
Authors: I. Rhrissi, A. Bouhmouche, R. Moubah
Institution: University of Hassan II Casablanca
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,230
OpenAlex ID: W4411255503