First-principles calculations of Li-decorated Dirac semimetal NP monolayer as a potential reversible hydrogen storage medium
Document Type
Journal Article
Publication Title
Materials Today Communications
Volume
35
Publisher
Elsevier
School
School of Engineering
RAS ID
58436
Funders
National Natural Science Foundation of China
Abstract
To explore the potential applications of the recently proposed two-dimensional (2D) Dirac material, the NP monolayer, the hydrogen storage properties of a Li-decorated NP monolayer were calculated using first-principles methods. DFT calculation results revealed that a Li atom can stably bind to the surface of the NP monolayer and, in turn, is able adsorb two H2 molecules that exhibit a suitable adsorption energy (-0.20 eV/H2). As such, a hydrogen storage gravimetric density of 5.5 wt% may be achieved in the fully Li-decorated NP system (18H2-Li12N12P12). Further, MD simulations demonstrated that the H2 adsorbed on the Li12N12P12 surface were released at 300 K, and the reusability of this material was promoted by its excellent structural stability. These findings give a theoretical basis for the potential hydrogen storage application of the Li-decorated NP monolayer.
DOI
10.1016/j.mtcomm.2023.106309
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Comments
Jiang, M., Xu, J., Munroe, P., & Xie, Z. H. (2023). First-principles calculations of Li-decorated Dirac semimetal NP monolayer as a potential reversible hydrogen storage medium. Materials Today Communications, 35, article 106309. https://doi.org/10.1016/j.mtcomm.2023.106309