A reversible hydrogen storage material of Li-decorated two-dimensional (2D) C4N monolayer: First principles calculations

Zhang, Yafei; Li, Pingping; Zhu, Xiaoling; Liu, Ze

doi:10.1016/j.ijhydene.2021.07.144

Cited by 59 publications

(16 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In respect to the first two layers of H 2 , H 1s states are polarized, consistent with the charge density difference; while the electronic structure of the second layer of H 2 is undisturbed due to the quite weak interaction with the substrate. In a previous study for hydrogen adsorption on Li-decorated 2D C 4 N monolayer, H 1s states appear in a similar energy range from -10 to -8 eV and hybridize with Li s states [30].…”

Section: Mechanism Of Hydrogen Adsorption On Na 2 Nmentioning

confidence: 83%

Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study

Dong

Zhang

et al. 2022

Mater. Res. Express

View full text Add to dashboard Cite

It is a consensus that the hydrogen economy has come to a standstill due to the lack of feasible hydrogen storage solutions, especially, the suitable hydrogen storage materials. In this work, the potential of a new kind of two-dimensional (2D) AXenes, Na2N and K22N, as hydrogen storage materials are evaluated by the first-principles calculations. In particular, we find that Na2N in T phase indicates a hydrogen storage capacity as high as 6.25 wt% with a desirable hydrogen adsorption energy of –0.167 eV per H2 molecule and a desorption temperature of 216 K, identifying T-phase Na2N to be a very promising reversible hydrogen storage material. In accordance to our results, H2–Na2N interaction causes H2 charge polarization, which is responsible for the moderate binding strength. In addition, Gibbs adsorption free energy reveals that the system will be more stable as more H2 molecules are loaded on the surface.

show abstract

Section: Mechanism Of Hydrogen Adsorption On Na 2 Nmentioning

confidence: 83%

Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study

Dong

Zhang

et al. 2022

Mater. Res. Express

View full text Add to dashboard Cite

show abstract

“…The red square shows the results of this work. Data on the hydrogen storage system for 2D materials from refs − , , , , − . Data of the metal hydride hydrogen storage system from refs , − .…”

Section: Resultsmentioning

confidence: 99%

“…In the case of the double-sided h-B 3 O nanosheet, the adsorption energy further decreases to −2.74 eV/Li, and the distance between the Li atom and the h-B 3 O nanosheet reduces to 1.52 Å. The adsorption energy is comparable to systems such as Li on C 4 N, B 3 S, SiC 8 , and penta-silene surfaces, which should provide sufficiently strong bindings between Li and the studied substrate. The double-sided Li-shrouded h-B 3 O nanosheet should be the dominating phase since it is energetically more favorable than the single-sided ones, especially under Li-rich conditions.…”

Section: Resultsmentioning

confidence: 99%

“…With the adsorbed H 2 molecules increasing from 1 to 3 per Li, the average adsorption energy slightly increases from −0.25 to −0.22 eV/H 2 and then raises to −0.19 eV/H 2 , while the fourth H 2 molecule loaded on top of the Li atom. Note that all of the adsorption energies are in the intended range (−0.15 ∼ −0.6 eV/H 2 ) ,, of realizing hydrogen reversible storage at ambient conditions. Figure e shows the average adsorption energy of H 2 molecules as a function of the number of H 2 molecules adsorbed by the system.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet

Zhang

2022

J. Phys. Chem. C

View full text Add to dashboard Cite

Here, we investigate the hydrogen storage performance of Li alkali metal-shrouded two-dimensional (2D) honeycomb borophene oxide (h-B 3 O) using the Tkatchenko−Scheffler method, an accurate and parameter-free method to determine the long-range van der Waals interactions. Each Li atom can strongly bind three H 2 molecules to the substrate with an average adsorption energy of −0.22 eV/H 2 , and the theoretical weight density of the Li-shrouded h-B 3 O structure can reach 9.84 wt %. In particular, a maximum hydrogen storage capacity of 12.71 wt % is achievable by moderately increasing the external pressure. Lattice thermal conductivity calculations show efficient thermal transport and good adsorption/desorption behavior of H 2 molecules. Furthermore, the study of possible defects in the material showed that the hydrogen storage performance of the Li-shrouded h-B 3 O nanosheet is insensitive to the presence of defects in the material, which has important implications for its experimental synthesis. Our findings indicate that Li-shrouded 2D h-B 3 O is a promising material for reversible H 2 storage.

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

A reversible hydrogen storage material of Li-decorated two-dimensional (2D) C4N monolayer: First principles calculations

Cited by 59 publications

References 64 publications

Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study

Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study

Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet

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

Contact Info

Product

Resources

About

A reversible hydrogen storage material of Li-decorated two-dimensional (2D) C4N monolayer: First principles calculations

Cited by 59 publications

References 64 publications

Hydrogen adsorption behavior on AXenes Na2N and K2N: a first-principles study

Hydrogen adsorption behavior on AXenes Na2N and K2N: a first-principles study

Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet

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

Contact Info

Product

Resources

About

Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study

Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study