A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer

Yuan, Lihua; Gong, Ji‐Jun; Wang, Daobin; Su, Junyan; Zhang, Meiling; Yang, Jiahuan

doi:10.1016/j.comptc.2021.113578

Cited by 23 publications

(2 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…When analyzing and interpreting the electrical properties of a compound or material, as well as their orbital contributions, the density of states (DOS) is a crucial parameter. , In other words, the density of states is utilized to explain features like the frontier molecular orbital (FMO) and the spectrum of optical absorption. , However, when viewing an orbital composition, the overlap population density of states (OPDOS) and partial density of states (PDOS) are essential tools. For the successful computation of the partial, total, and overlap population densities of states, the formatted checkpoint file of the investigated compound from the Gaussian16 program has been logged into Multiwfn software.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Eno

Louis

Akpainyang

et al. 2023

ACS Appl. Energy Mater.

View full text Add to dashboard Cite

The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H 2 -AlNNT, H 2 -Ag@AlNNT, H 2 -Au@AlNN T, and H 2 -Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H 2 -Ag@AlNNT, H 2 -Au@AlNNT, and H 2 -Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H 2 -Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (E ads ) of −0.027 eV, whereas H 2 -AlNNT, H 2 -Ag@AlNNT, and H 2 -Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H 2 -Ag@AlNNT and H 2 -Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H 2 -adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H 2 -Ag@AlNNT and H 2 -Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of E ads shows that the stated hydrogen molecule's adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Eno

Louis

Akpainyang

et al. 2023

ACS Appl. Energy Mater.

View full text Add to dashboard Cite

show abstract

“…Furthermore, Lithium, sodium and potassium elements were also deployed to functionalize the 2D materials to enhance their interactions with the hydrogen molecules [22,31,32]. In this regard, lithium, sodium and potassium atoms have been used for decoration of several different monolayers such as SiC, C 2 N, WS 2 , BNC and germanene to enhance the interaction with the hydrogen molecules [33,34,35,36,37,38,39,40,41,42]. The Nadecorated borophene was also reported to absorb up to As it is evident, the location of alkaline atoms is at the center of the underlying hexagon.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Storage Performance Enhancement and Bandgap Opening of M-Decorated ($\mathrm{M}=\mathrm{Li}$, Na and K) III\textsubscript{4}-V\textsubscript{4} Monolayer by Fluorine Functionalization

Kokabi¹,

Touski²

2022

Preprint

View full text Add to dashboard Cite

The effects of fluorine functionalization on the hydrogen storage capability of alkaline decorated III 4 -V 4 monolayers is studied. This structure can store up to two hydrogen molecules per alkaline atom. Here, we demonstrate that functionalizing alkaline decorated monolayer with a high electronegative element of fluorine can significantly enhance both binding energy and the maximum number of the stored hydrogen molecules. In this regard, the hydrogen molecule storage capability is notably improved from two to four and when absolute binding is considered. In addition, F-functionalization of M-decorated III 4 -V 4 can demonstrate bandgap opening effect, introduce semiconducting characteristics and forming a new two-dimensional semiconductor structure. The bandgap for Li-Al 4 P 4 -F is 1.23 eV which is very close to the solar peak. The resulted bandgap in the M-III 4 -V 4 -F structure is even significantly larger than that of pristine III 4 -V 4 monolayer. The binding of the hydrogen molecule to the alkaline atom is also improved from 0.114 to 0.272 eV by the fluorine functionalization.

show abstract

Ti-decorated nitrogen-rich BeN4 monolayer for reversible hydrogen storage: DFT investigations

Trivedi

Kaur

Garg

et al. 2023

Applied Surface Science

View full text Add to dashboard Cite

A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer

Cited by 23 publications

References 47 publications

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Hydrogen Storage Performance Enhancement and Bandgap Opening of M-Decorated ($\mathrm{M}=\mathrm{Li}$, Na and K) III\textsubscript{4}-V\textsubscript{4} Monolayer by Fluorine Functionalization

Ti-decorated nitrogen-rich BeN4 monolayer for reversible hydrogen storage: DFT investigations

Contact Info

Product

Resources

About