High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations

Vaidyanathan, Antara; Wagh, Vaibhav; Rout, Chandra Sekhar; Chakraborty, Brahmananda

doi:10.1016/j.ijhydene.2021.01.175

Cited by 50 publications

(24 citation statements)

References 55 publications

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“…We have found that the average desorption temperature (Td) values are 310 K and 425 K for K and Ca decorated BPS structures, respectively. The estimated values of the Td are very much suitable for reversible hydrogen storage applications [40,91,92].…”

Section: Estimation Of Desorption Temperature and Gravimetric Weight ...mentioning

confidence: 99%

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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Section: Estimation Of Desorption Temperature and Gravimetric Weight ...mentioning

confidence: 99%

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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“…It is well discussed in the past studies that transition metals decoration improved the hydrogen storage capacity of carbon nanomaterials. [51][52][53][54] Again the doping of early transition metal with fewer d electrons is more suitable for hydrogen storage applications. 33 Recently the decoration of Li, K, and Ca on biphenylene sheets have also been carried out for hydrogen storage using computational studies.…”

Section: Introductionmentioning

confidence: 99%

“…Out of transition metals, Zr has shown the higher hydrogen uptake with suitable desorption temperature in the previous studies. 51,54 Earlier, Yadav and her co-workers reported that a single Zr-atom can bind up to 9 H 2 molecules on the graphene nanomaterial resulting in 11 wt% of H 2 with an average desorption temperature of 433 K. 51 The strong hybridization between the porbital of carbon of graphene and the Zr d-orbital is responsible for the strong binding of Zr on the surface of the graphene monolayer. Hence, Zr-decorated nanomaterials can be considered a suitable candidate for hydrogen storage.…”

Section: Introductionmentioning

confidence: 99%

Enhanced reversible hydrogen storage efficiency of zirconium‐decorated biphenylene monolayer: A computational study

2022

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Metal decorated carbon‐containing two‐dimensional monolayers have been explored as potential hydrogen storage materials because of their open structures which improve the storage capacity. Here, the H2 storage capability of the Zr‐decorated biphenylene nanosheet is studied with the aid of first‐principles calculations. Biphenylene is a recently synthesized ultra‐flat material consisting of different‐sized carbon rings. Zr atom interacts strongly with the monolayer with a binding energy of −4.79 eV due to charge transfer from Zr 3d orbital to C‐2p orbital of biphenylene nanosheet. The hydrogen molecules bind to the Zr‐decorated biphenylene monolayer with an average adsorption energy of −0.4 eV per H2 due to Kubas‐type interactions involving charge transfer between metal d orbital and H‐1s orbital. The Zr decoration helps to adsorb up to 9 hydrogen molecules per metal atom on the monolayer resulting in the H2 uptake of 9.95 wt%, higher than the target of 6.5 wt% set by the Department of Energy (DoE), USA. The high diffusion barrier for the Zr atom prevents metal‐metal clustering. The ab initio molecular dynamics (AIMD) simulations show that the complexes remain stable even at the highest desorption temperature. The present study shows that the Zr‐decorated biphenylene can be considered a prospective two‐dimensional material for reversible hydrogen storage.

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“…In this regard, there are various substrates such as, metal alloys and hydrides [8][9][10][11][12][13][14][15], porous zeolites [16], metal-organic-frameworks [17][18][19], covalent triazine structures [20][21][22][23],…”

Section: Introductionmentioning

confidence: 99%

Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study

Mahamiya

Shukla²,

Garg³

et al. 2022

Bull Mater Sci

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Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or decorating metal atoms on the graphene monolayer. The doping and decoration processes are challenging due to the oxygen interference in hydrogen adsorption and the clustering issue of metal atoms. To improve the hydrogen adsorption energy in pristine graphene, we have explored the hydrogen storage capabilities of graphene monolayer in the presence of compressive strain. We found that at 6 % of biaxial compressive strain, a 4*4*1 supercell of graphene can adsorb 10 H2 molecules above the graphene surface. The average binding energy of H2 for this configuration is found to be -0.42 eV/H2, which is very suitable for reversible hydrogen adsorption. We propose that a 4*4*1 supercell of graphene can adsorb a total number of 20 H2 molecules leading to a high hydrogen uptake of 9.4 %. The interaction between orbitals of carbon and hydrogen atoms and 2 the charge transfer process have been studied by plotting the partial density of states and surface charge density plots. The electronic density around the C-C bonds of graphene increases in the presence of compressive strain, due to which hydrogen molecules are strongly adsorbed.

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High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations

Cited by 50 publications

References 55 publications

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

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

Enhanced reversible hydrogen storage efficiency of zirconium‐decorated biphenylene monolayer: A computational study

Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study

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