Yttrium doped covalent triazine frameworks as promising reversible hydrogen storage material: DFT investigations

Kundu, Ajit; Chakraborty, Brahmananda

doi:10.1016/j.ijhydene.2022.06.315

Cited by 22 publications

(5 citation statements)

References 75 publications

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“…Additionally, the N atoms (blue curve) were seen to have produced their strongest results at 0.25 eV. Finally, it was possible to measure the OPDOS value at the right axes between −5.00 and 5.00 eV, which suggests an antibonding nature . This results from the inadequate orbital phase overlap.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Finally, it was possible to measure the OPDOS value at the right axes between −5.00 and 5.00 eV, which suggests an antibonding nature. 56 This results from the inadequate orbital phase overlap. Therefore, it may be concluded that nitrogen and aluminum atoms provide the biggest contributions to the orbital frameworks of the investigated systems, with copper atoms pulling electrons inductively to themselves.…”

Section: Density Of States (Dos)mentioning

confidence: 99%

See 1 more Smart Citation

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Eno

Louis

Akpainyang

et al. 2023

ACS Appl. Energy Mater.

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The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H 2 -AlNNT, H 2 -Ag@AlNNT, H 2 -Au@AlNN T, and H 2 -Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H 2 -Ag@AlNNT, H 2 -Au@AlNNT, and H 2 -Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H 2 -Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (E ads ) of −0.027 eV, whereas H 2 -AlNNT, H 2 -Ag@AlNNT, and H 2 -Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H 2 -Ag@AlNNT and H 2 -Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H 2 -adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H 2 -Ag@AlNNT and H 2 -Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of E ads shows that the stated hydrogen molecule's adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Density Of States (Dos)mentioning

confidence: 99%

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Eno

Louis

Akpainyang

et al. 2023

ACS Appl. Energy Mater.

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“…Among different carbon substrates reported for their hydrogen storage performance, those with N-containing heterocycles have previously shown interesting electronic properties owing to the inherent asymmetry in their structure. 23,24,34,39,40 Recently, Zeng and co-workers devised a solution-phase, facile polymerization method to prepare a 2D polyaramid, hereafter referred to as 2DPA. 41 Compared to graphene and graphdiyene, 2DPA is more porous with a higher specific surface area, owing to the large pores in the framework.…”

Section: Introductionmentioning

confidence: 99%

“…Thus, TM decoration with early TMs such as Ti and Zr is known to improve the hydrogen storage performance of carbon nanomaterials. Among different carbon substrates reported for their hydrogen storage performance, those with N-containing heterocycles have previously shown interesting electronic properties owing to the inherent asymmetry in their structure. ,,,, …”

Section: Introductionmentioning

confidence: 99%

Computational Design for Enhanced Hydrogen Storage on the Newly Synthesized 2D Polyaramid via Titanium and Zirconium Decoration

Vaidyanathan,

Mane,

Wagh

et al. 2024

ACS Appl. Mater. Interfaces

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2D polyaramid (2DPA) is a porous and polymeric material that has been synthesized recently. Titanium and zirconium decoration over 2DPA increases their affinity for hydrogen substantially, making them suitable for onboard and reversible hydrogen storage, particularly in light-duty vehicles. By decorating a single unit cell of 2DPA with two transition metal (TM) atoms, hydrogen storage of up to 6.422 and 6.792 wt % of H 2 with average binding energies of −0.399 and −0.480 eV is predicted for 2DPA + Ti and 2DPA + Zr, respectively. The binding of Ti and Zr with 2DPA is accompanied by a flow of charge (−1.474e for Ti and −1.696e for Zr) from the TM toward the 2DPA sheet. Further, the interaction between H 2 and the TM may proceed via Kubas interaction between the d orbital of the TM in 2DPA + TM and H 1s orbitals of H 2 , with a net flow of charge from the TM toward H 2 (−0.218e for Ti and −0.391e for Zr). The desorption of H 2 bound to 2DPA + Zr is endothermic (∼0.57 eV) and close in magnitude to the binding energy of the first H 2 (∼−0.544 eV). The 2DPA + TM systems show structural and dynamic stability at high temperatures, as evident from ab initio molecular dynamics simulations and phonon spectra. The movement of TM atoms across the 2DPA sheet to form clusters may be hindered by the considerable barrier energy (∼4.9 eV for Ti). Through these systematic density functional theory simulations, we predict that Ti-and Zr-decorated 2DPA are high-performance hydrogen storage materials and can be explored by experimentalists.

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“…Chen et al have presented that Ca-decorated borophene shows high-capacity hydrogen storage with a capacity of 9.5 wt % . Various other studies, including Li-, Na-, K-, and Ca-decorated B-doped graphdiyne, Sc-, Ti-, Ni-, and V-decorated 2D g-C 3 N 4 monolayers, Y-doped covalent triazine frameworks, Zr-decorated pentagraphene, Sc-decorated holey graphyne, and Pd cluster-doped graphdiyne and boron-graphdiyne, have been reported with high hydrogen weight percentage.…”

Section: Introductionmentioning

confidence: 99%

Reversible Hydrogen Storage in a Superalkali NLi₄-Decorated Biphenylene Monolayer: Insights from a First-Principles Study

Beniwal,

Gautam,

Duhan

et al. 2024

ACS Appl. Energy Mater.

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Hydrogen (H 2 ) energy has been recognized as a prominent choice for sustainable green energy applications. The primary obstacle lies in its storage, emphasizing the need for an efficient storage medium. Taking this into consideration and utilizing first-principles density functional theory, we conducted an extensive study to explore the H 2 adsorption potential of the biphenylene (BPN) monolayer decorated with superalkali NLi 4 clusters. The NLi 4 cluster exhibits a binding energy of −3.21 eV/ NLi 4 , when positioned on both sides of the BPN. The cluster binds to the BPN monolayer via an electronic charge transfer mechanism, leading to the creation of a positive charge on the Li atoms, which facilitates the polarized H 2 adsorption through electrostatic and van der Waals interactions. Under maximum hydrogenation, the 2NLi 4 @BPN complex can adsorb 24 H 2 molecules with a gravimetric density of 11.5 wt %, surpassing the latest criterion of the Department of Energy, 5.5 wt %. Ab initio molecular dynamics simulations at 300 K unveil H 2 reversibility and the thermal stability of the 2NLi 4 @BPN complex. Thermodynamic analysis and desorption temperature studies reveal the feasibility of reversible H 2 storage under ambient conditions. The energetics and high gravimetric density of NLi 4 -decorated BPN make it a prospective material for reversible hydrogen storage.

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Yttrium doped covalent triazine frameworks as promising reversible hydrogen storage material: DFT investigations

Cited by 22 publications

References 75 publications

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Computational Design for Enhanced Hydrogen Storage on the Newly Synthesized 2D Polyaramid via Titanium and Zirconium Decoration

Reversible Hydrogen Storage in a Superalkali NLi₄-Decorated Biphenylene Monolayer: Insights from a First-Principles Study

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Yttrium doped covalent triazine frameworks as promising reversible hydrogen storage material: DFT investigations

Cited by 22 publications

References 75 publications

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Computational Design for Enhanced Hydrogen Storage on the Newly Synthesized 2D Polyaramid via Titanium and Zirconium Decoration

Reversible Hydrogen Storage in a Superalkali NLi4-Decorated Biphenylene Monolayer: Insights from a First-Principles Study

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Reversible Hydrogen Storage in a Superalkali NLi₄-Decorated Biphenylene Monolayer: Insights from a First-Principles Study