Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

Mahamiya, Vikram; Shukla, Alok; Chakraborty, Brahmananda

doi:10.1016/j.jallcom.2021.162797

Cited by 56 publications

(25 citation statements)

References 64 publications

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“…From Table 2, it is clear that HGY+Y(H1) is the most stable (-4.1 eV), and HGY+Y(H3) is approximately as stable (-4.0 eV) as HGY+Y(H1), while HGY+Y(H2) and HGY+Y(C) are relatively less stable (-3.1 eV and -1.1 eV ). The adsorption energies of H3 and H1 are more than Ydecorated C24 (-3.4 eV) [28] , C60 (-2.9 eV) [29], carbon-nanotube (-2.2 eV) [35] , graphene sheet (-2.06) [42], graphyne sheet (-3.15 eV) [48] expect graphyne nanotube (-4.99 eV) [36]. We have compared adsorption energy with our system in Table S2 (column 3).…”

Section: Decoration Of Y Atom On Hgymentioning

confidence: 94%

An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application

Singh¹,

Shukla²,

Chakraborty³

2022

Nanotechnology

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Expanding pollution and rapid consumption of natural reservoirs (gas, oil, and coal) led humankind to explore alternative energy fuels like hydrogen fuel. Solid-state hydrogen storage is most desirable because of its usefulness in the onboard vehicle. In this work, we explored the yttrium decorated ultra porous, two-dimensional holey-graphyne for hydrogen storage. Using the first principles DFT simulations, we predict that this system can adsorb up to seven hydrogen molecules per yttrium atom resulting in a gravimetric hydrogen weight percentage of 9.34, higher than the target of 6.5 wt% set by the US Department of Energy (DoE). The average binding energy per H2 and desorption temperature comes out to be -0.33 eV and ~ 428 K, respectively, very much suitable for fuel cell application. Yttrium atom is bonded strongly on HGY sheet due to charge transfer from Y 4d orbital to C 2p orbital whereas the adsorption of H2 molecule on Y is due to Kubas-type of interactions involving charge donation from H 1s orbital to Y 3d orbital and back donation with net charge gain by H 1s orbital. Furthermore, sufficient energy barriers for the metal atom diffusion have been found to prevent the clustering of transition metal (yttrium) on HGY sheet. The stability of the system at a higher temperatures is analyzed using Ab-initio molecular dynamics (AIMD) method, and the system is found to be stable at room and the highest desorption temperature. Stability of the system at higher temperatures, presence of adequate diffusion energy barrier to prevent metal-metal clustering, high gravimetric wt% of H2 uptake with suitable binding energy, and desorption temperature signifies that Y doped HGY is a promising material to fabricate high capacity hydrogen storage devices.

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Section: Decoration Of Y Atom On Hgymentioning

confidence: 94%

An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application

Singh¹,

Shukla²,

Chakraborty³

2022

Nanotechnology

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“…They have predicted a very high 13.02 % of hydrogen uptake. Hydrogen storage properties of yttrium decorated C24 fullerene are also investigated by Mahamiya et al [57]. They have reported that each yttrium atom can adsorb 6 hydrogen molecules reversibly by Kubas interactions leading to 8.84 wt % of hydrogen.…”

Section: Introductionmentioning

confidence: 94%

Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet

Mahamiya

Shukla

Chakraborty

2022

International Journal of Hydrogen Energy

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“…Recent investigation claimed that the optimum

{normalH}_{2}

adsorption energy should lie within the range of 0.1 ‐ 0.2 eV to ensure practical application at near ambient conditions 11 . Therefore, storage materials like nanoclusters, 12,13 fullerenes, 14,15 and nanocages 16,17 have gained considerable research interest nowadays. Moreover, two‐dimensional materials such as graphene, 18,19 borophene, 20,21 and silicene 22,23 were also predicted as potential hydrogen storage materials.…”

Section: Introductionmentioning

confidence: 99%

High capacity reversible hydrogen storage in Si substituted and Li decorated C ₂₀ fullerene: Acumen from density functional theory simulations

Jaiswal

Chakraborty

Sahu

2022

Intl J of Energy Research

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Summary This article addresses the reversible hydrogen storage capacities of lithium (Li) decorated and silicon (Si) substituted normalC20 fullerene using density functional theory. The stabilities of the newly designed Si2normalC18Li6 and Si4normalC16Li6 cages have been verified from their chemical hardnesses and HOMO−LUMO gaps. The interaction between normalH2 molecules and the Li centers occurs via a Niu‐Rao‐Jena type interaction. Topological analysis reveals that the nature of the bonding between normalH2 and the host clusters as a weak non‐covalent type. The normalH2 molecules in Si2C18Li6‐nH2 and Si4C16Li6‐nH2 are found to be adsorbed in quasi‐molecular fashion with the average adsorption energies in the range of 0.119 eV ‐ 0.139 eV and 0.131 eV ‐ 0.140 eV, respectively. The molecular dynamics simulation confirms the thermal stability and structural integrity of Li decorated Si2normalC18 and Si4normalC16 cages at a relatively high temperature of 400 K. It has been observed that between 300 K and 400 K, most of the hydrogen molecules get desorbed from the host cages, and the structures of the clusters remain almost intact after the complete desorption, which confirmed their reversibility. The practical storage capacities of Si2normalC18Li6 and Si4normalC16Li6 cages at temperature and pressure ranges of 40 K ‐ 140 K, 40 K ‐ 120 K, and 1 ‐ 60 bar are found to be 16.09 % and 14.77 wt%, which are fairly high as compared to the target of the United States Department of Energy (5.5 wt% by 2020). Moreover, we have found that at the temperature and pressure of 200 K and 40 bar, the gravimetric density of both the cages are approximately 5.5 wt%. Hence, the newly designed Si2normalC18Li6 and Si4normalC16Li6 cages can be considered as promising materials for hydrogen storage systems.

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Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

Cited by 56 publications

References 64 publications

An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application

An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application

Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet

High capacity reversible hydrogen storage in Si substituted and Li decorated C ₂₀ fullerene: Acumen from density functional theory simulations

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Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

Cited by 56 publications

References 64 publications

An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application

An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application

Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet

High capacity reversible hydrogen storage in Si substituted and Li decorated C 20 fullerene: Acumen from density functional theory simulations

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High capacity reversible hydrogen storage in Si substituted and Li decorated C ₂₀ fullerene: Acumen from density functional theory simulations