First principles study on hydrogen storage in yttrium doped graphyne: Role of acetylene linkage in enhancing hydrogen storage

Gangan, Abhijeet Sadashiv; Chakraborty, Brahmananda; Ramaniah, Lavanya M.; Banerjee, S.

doi:10.1016/j.ijhydene.2019.05.051

Cited by 86 publications

(37 citation statements)

References 41 publications

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“…In heteroatom-doped graphynes, the congenerous effect between heteroatoms and graphynes and between heteroatoms endows doped graphynes more excellent properties than pristine graphynes. Gangan et al studied hydrogen storage capacity of an yttrium (Y)-doped GY (Y-GY) and found that the synergistic effect between ethyne bonds and Y is beneficial to build up the hydrogen storage capacity. Akbari et al researched the influence of monatomic N- or Al-doped GY and Al–N codoped GY on the hydrogen storage properties .…”

Section: Applications In Catalysismentioning

confidence: 99%

Graphynes: Electronic Properties, Synthesis, and Applications in Catalysis

et al. 2021

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With the development of energy-storage and conversion technology and pollution degradation technology, it is important to develop a low-cost and mass-produced catalyst with high catalytic activities. Graphynes are two-dimensional carbon materials made of sp and sp2 hybrid carbon atoms in accordance with certain rules. Theoretical calculations indicate that graphynes provide promising potential applications in catalysis due to their unique acetylene linkage, adjustable electronic properties, uniform pore, high degrees of π-conjugated systems, and excellent electron mobility. Additionally, the successful preparation of graphynes has made great progress in their catalytic applications. Therefore, this Review systematically outlines the recent studies about the structures, electronic properties, and synthetic strategies of graphynes, especially their applications in catalysis.

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Section: Applications In Catalysismentioning

confidence: 99%

Graphynes: Electronic Properties, Synthesis, and Applications in Catalysis

et al. 2021

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“…Ultrahigh hydrogen storage capacity of 18.6 wt % for Li decorated graphyne was theoretically predicted by Guo et al [43]. Gangan et al [42] have investigated hydrogen storage properties of the yttrium doped graphyne system. Borophene and boron substituted substrates are also proven to be high-capacity hydrogen storage materials.…”

Section: Introductionmentioning

confidence: 95%

“…However, there are serious issues with these substrate materials, such as high desorption temperature for metal hydrides, lower hydrogen uptake for zeolites, instability at high temperatures, clustering of the metal atoms, etc. Metal doped carbon nanomaterials such as fullerenes [8,[21][22][23][24], carbon nanotubes [25][26][27][28][29][30][31][32][33][34], graphene [35][36][37][38][39], graphyne [40][41][42][43], advanced 2d materials [44][45][46][47] have also been studied widely for hydrogen storage due to their low molecular mass and high surface area. Pristine carbon nanomaterials are not suitable for hydrogen storage as they bind the hydrogen molecules only by the weak van der Waals forces at ambient conditions [48,49], hence desorption temperature is lower than the room temperature.…”

Section: Introductionmentioning

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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“…Kim et al have further studied the doping of GY by all 3d, 4d, and 5d transition metals and suggested that all transition metals besides noble metals can be atomically dispersed on the surface . Therefore, GY has been used to design novel metal@graphyne complexes in which the metals are atomically dispersed in the acetylenic holes, behaving as the active centers for catalytic CO , and ethanol oxidations, electrocatalytic water splitting and CO 2 reduction, , a molecule sensing − and storage, − etc.…”

Section: Introductionmentioning

confidence: 99%

Substituent Effects on Electronic Structures and Peroxidase-Mimicking Activities of Graphyne and Palladium-Doped Graphyne: A Computational Study

Wang

Gao

2020

J. Phys. Chem. C

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The substituent effects on the electronic structures and peroxidase-mimicking activities of γ-graphyne (GY) and Pd-doped GY are studied by density functional theory calculations. Both the inductive and mesomeric effects of the substituents significantly influence the electronic structures of GY and its derivatives. However, the complexation strength between Pd atoms and GY is mainly affected by the long-range mesomeric effect rather than the short-range inductive effect of the substituents. The pristine GY hardly has peroxidase-mimicking activity because H 2 O 2 molecules strongly chemisorb on the triple bonds in the form of hydroxyl groups. However, GY doped with Pd atoms, namely, Pd@GY, has greatly enhanced peroxidase-mimicking activity. The activity can be further tuned by decorating Pd@GY with external functional groups. The decorated groups alter not only the rate-limiting reaction steps of the catalysis but also the energies associated with the reactions. Pd@GY decorated with F atoms may have the largest peroxidase-mimicking activity among that of the substituents studied here. The results provide an in-depth understanding of the substituent effects on the electronic structures of GY and Pd@GY and suggest the potential of chemical functionalization in finetuning the peroxidase-mimicking activities of the materials.

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First principles study on hydrogen storage in yttrium doped graphyne: Role of acetylene linkage in enhancing hydrogen storage

Cited by 86 publications

References 41 publications

Graphynes: Electronic Properties, Synthesis, and Applications in Catalysis

Graphynes: Electronic Properties, Synthesis, and Applications in Catalysis

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

Substituent Effects on Electronic Structures and Peroxidase-Mimicking Activities of Graphyne and Palladium-Doped Graphyne: A Computational Study

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