Theoretical design of a new hydrogen storage based on the decorated phosphorene nanosheet by alkali metals. (July 2023)

• Record Type: Journal Article
• Authors: Ebrahimi, Atefe; Izadyar, Mohammad; Khavani, Mohammad
• Is Part Of: Journal of physics and chemistry of solids. Volume 178(2023)
• Publication Date: 2023-07
• Subjects: Phosphorene nanosheet -- Hydrogen storage -- Alkali metals -- Dispersion interactions -- Molecular modeling; AIMD ab initio molecular dynamics -- DA donor-acceptor -- MOF metal-organic framework -- COF covalent-organic framework -- AC activated carbon -- CNT carbon nanotube -- BP black phosphorene -- vdW van der Waals -- DFT density functional theory -- NBO natural bond orbital -- QTAIM quantum theory of atoms in molecules -- NCI non-covalent interaction -- RMSD root mean square deviation -- RDF radial distribution function -- HOMO highest occupied molecular orbital -- LUMO lowest unoccupied molecular orbital -- RDG reduced density gradient -- BCP bond critical point; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2023.111354
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: In this study, the ability of decorated phosphorene with Alkali metals to absorb H2 was investigated using density functional theory dispersion corrected calculations and ab initio molecular dynamics (AIMD) simulations. The results show that the Li-phosphorene complex shows greater stability than other decorated phosphorene nanosheets with alkali metals. Because of the significant dispersion interactions (−0.29 eV) with the phosphorene surface, Li-phosphorene is the most stable decorate, demonstrating the importance of dispersion interactions as the driving force in decorate formation. The analysis of non-covalent interactions revealed that van der Waals interactions between the surface and alkali metals play an important role in the stability of the phosphorene-metals decorated and confirmed the H2 physisorption on the phosphorene surface. Donor-acceptor (DA) interaction analysis confirmed that the origin of this sensitivity could be attributed to molecular orbital interactions between these metals and the phosphorene surface, so Li-phosphorene is the most stable decorated compound due to strong DA interaction (41.9 kcal mol −1 ). Overall, the results show that the decorated phosphorene with Li is a promising candidate for developing new nanomaterials for hydrogen storage. Moreover, AIMD results reveal that the capacity trend of the designed systems based on alkali metal-phosphorene for hydrogen adsorption is as follows: Li > Na > K > Rb > Cs. It is well worth mentioning that each Li atom can adsorb roughly three hydrogen molecules on the surface of the phosphorene nanosheet. Graphical abstract: The ability of decorated phosphorene with Alkali metals to absorb H2 was investigated. Image 1 Highlights: The ability of decorated phosphorene with Alkali metals to absorb H2 was investigated. Dispersion interactions play an important role as the driving force in decorating. The phosphorene-Li complex is a promising stable candidate for developing new nanomaterials for hydrogen storage. AIMD results reveal that each Li atom can approximately adsorb three hydrogen molecules.