Li decorated penta-silicene as a high capacity hydrogen storage material: A density functional theory study

Zhang, Yafei; Li, Pingping; Zhu, Xinxin

doi:10.1016/j.ijhydene.2020.10.193

Cited by 43 publications

(21 citation statements)

References 56 publications

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“…These estimated results, especially for the case of 8Li@t-graphene, are greater than those of the decorated 2D materials, studied previously for hydrogen storage. 23,50,51 Compared to the computational work previously carried out and the rapid development of the exploration of the 2D structure, we found that this monolayer t-graphene does not exhibit adequate hydrogen storage properties, in particular the desorption temperature. However, it has recently been observed that structures with B and N atoms are energetically more favorable.…”

Section: Resultsmentioning

confidence: 62%

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Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

Kassaoui

Lakhal

Benyoussef

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 62%

“…These estimated results, especially for the case of 8Li@t-graphene, are greater than those of the decorated 2D materials, studied previously for hydrogen storage. 23,50,51…”

Section: Resultsmentioning

confidence: 99%

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

Kassaoui

Lakhal

Benyoussef

et al. 2022

Phys. Chem. Chem. Phys.

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“…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, 70 B 3 S, 71 SiC 8 , 27 and penta-silene surfaces, 72 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%

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

Zhang

2022

J. Phys. Chem. C

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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.

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“…They experimentally and theoretically proved that Li‐decorated penta‐silicene is the excellent candidate for the hydrogen storage application. [ 111 ] Figure 15 shows the hydrogen storage on the penta silicene.…”

Section: Silicene As the Hydrogen Storagementioning

confidence: 99%

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Fatima

Soomro

Rafique

et al. 2022

J Chinese Chemical Soc

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Currently, hydrogen (H) is considered as a promising source of energy for future demands. Although, significant work is dedicated to the H production, but its storage is still a substantial challenge. Through this review report, it can be postulated that chemical storage is a suitable technique as compared to physical storage, since in physical storage, it requires higher temperature and pressure for hydrogen storage, whereas smaller amount of temperature and pressure is needed during the chemical process. Furthermore, a detailed review was carried out for hydrogen storage on graphene systems, apart from graphene few novel 2D systems were also studied regarding their application in hydrogen storage. Through detailed survey, it was observed that boron as a surface activating agent for various 2D sheets provides significant H wt% as compared to other impurity atoms used for various 2D sheets. Hence, it can be postulated that boron-doped systems can be good hydrogen storage agents. Further, transition metal dichalcogenides (TMDCs) sheets are rarely used as host sheets for H storage, whereas TM impurities are considered for 2D sheets activation. In addition to above, the advantages and disadvantages of the different 2D systems for hydrogen storage are discussed and compared in a detailed manner.

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Li decorated penta-silicene as a high capacity hydrogen storage material: A density functional theory study

Cited by 43 publications

References 56 publications

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

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

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

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