A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure

Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi

doi:10.1016/j.colsurfa.2022.128510

Cited by 18 publications

(7 citation statements)

References 36 publications

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“…Tentatively, the quantum theory of atom-in-molecule (QTAIM) was obtained using the Multiwfn function procedure to monitor the inter- and intramolecular interactions between the modeled systems and adsorbed H 2 . The electron localization upon the adsorption of hydrogen on various AlN-decorated graphene nanotubes was computed and mapped using the electron localization function (ELF) through the Multiwfn methodics . To explicitly determine the hierarchy of adsorption energy with respect to the various interactions observed by the systems under study, the various computed adsorption energy was calculated by employing the various quantum operations in the preceding equations. with E dec. nanotube/H 2 clearly denoting the energy of the decorated adsorbing systems and the adsorbed molecular hydrogen, and E dec. nanotube and E H 2 calculatingly representing the energies of the pure nanotube system and the hydrogen molecule, respectively.…”

Section: Computational Methodologymentioning

confidence: 99%

“…37 The electron localization upon the adsorption of hydrogen on various AlN-decorated graphene nanotubes was computed and mapped using the electron localization function (ELF) through the Multiwfn methodics. 38 To explicitly determine the hierarchy of adsorption energy with respect to the various interactions observed by the systems under study, the various computed adsorption energy was calculated by employing the various quantum operations in the preceding equations. (2)…”

Section: Computational Methodologymentioning

confidence: 99%

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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: Computational Methodologymentioning

confidence: 99%

Section: Computational Methodologymentioning

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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“…The cubic carboxyl framework IRMOF‐5 is known to be one of the first MOFs for hydrogen storage (as shown in Figure 1d), which has been extensively studied and proven to be the best‐known low‐temperature hydrogen storage material. [ 39–43 ] The results show that the hypergravity absorption at 77 K under 1 bar and 50 bar is 1.3 wt% and 5.1 wt%, respectively. In the case of full activation, excess absorption of H 2 at 77 K and 40 bar for IRMOF‐5 was 7.1 wt%.…”

Section: Resultsmentioning

confidence: 99%

“…Overall, in the structures of all eight IRMOFs considered in the calculation, the absolute value of the adsorption energy corresponding to all the adsorption sites, except for adsorption site 2, was less than 0.2 eV, indicating that the hydrogen storage capacity corresponding to the materials of this system is relatively excellent, which may be one of the reasons why the materials of this system are studied at a higher frequency. [39][40][41][42][43][44]…”

Section: Analysis Of Adsorption Energies At Different Sites Of Irmofsmentioning

confidence: 99%

Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands

Zhang,

Sun,

et al. 2023

Carbon Neutralization

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The effective storage and utilization of hydrogen energy is expected to solve the problems of energy shortage and environmental pollution currently faced by human society. Metal–organic framework materials (MOFs) have been shown by scientists to be very potential hydrogen storage materials. However, the current design methods and strategies for MOFs are still generally in the trial‐and‐error stage, and the research works are at the overall level. To solve the problems of directional design and rational construction of new MOFs, this work uses the principles and methods of coordination chemistry and crystal engineering to carry out the theoretical design and mechanism research of new MOFs for high‐efficiency hydrogen storage application scenarios. In this study, the structures selected for theoretical calculation were divided into two types: different ligands for the same metal (IRMOFs, MOF‐205, and DUT‐23‐Zn) and different metals for the same ligand (DUT‐23‐M [(M = Co, Ni, Cu, and Zn]). The model construction process, hydrogen loading with temperature, specific surface area, hydrogen adsorption energy, charge density and hydrogen storage mechanism of the above structures were analyzed, and the key indicators that may affect the hydrogen storage performance of MOFs were summarized: type and quantity of coordination metals, temperature, pressure, adsorption site and specific surface area.

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“…The center mg can be used as a hydrogen absorption site toward 1T phase stabilization. [25] The progression of the paper is as follows; we try to validate the time-dependent photo-induced phase transformation of 1T MoS 2 via TEM, Raman spectroscopy, next analyzed the phase transformation dynamics with time-correlated single photon counting (TCSPC) and optical anisotropy, followed by quantification with X-ray photoelectron spectroscopy (XPS). The mechanism of phase stabilization has been explained with density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

Efficient Hydrogen Evolution via 1T‐MoS₂/Chlorophyll‐a Heterostructure: Way Toward Metal Free Green Catalyst

2023

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Electrocatalytic hydrogen evolution reaction (HER) is regarded as a sustainable and green way for H2 generation, which faces a great challenge in designing highly active, stable electrocatalysts to replace the state‐of‐art noble metal‐platinum catalysts. 1T MoS2 is highly promising in this regard, but the synthesis and stability of this is a particularly pressing task. Here, a phase engineering strategy has been proposed to achieve a stable, high‐percentage (88%) 1T MoS2/chlorophyll‐a hetero‐nanostructure, through a photo‐induced donation of anti‐bonding electrons from chlorophyll‐a (CHL‐a) highest occupied molecular orbital to 2H MoS2 lowest unoccupied molecular orbital. The resultant catalyst has abundant binding sites provided by the coordination of magnesium atom in the CHL‐a macro‐cycle, featuring higher binding strength and low Gibbs‐free energy. This metal‐free heterostructure exhibits excellent stability via band renormalization of Mo 4d orbital which creates the pseudogap‐like structure by lifting the degeneracy of projected density of state with 4S in 1T MoS2. It shows extremely low overpotential, toward the acidic HER (68 mV at the current density of 10 mA cm−2), very close to the Pt/C catalyst (53 mV). The high electrochemical‐surface‐area and electrochemical turnover frequency support enhanced active sites along with near zero Gibbs free energy. Such a surface‐reconstruction strategy provides a new avenue toward the production of efficient non‐noble‐metal‐catalysts for the HER with the aim of green‐hydrogen production.

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A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure

Cited by 18 publications

References 36 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

Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands

Efficient Hydrogen Evolution via 1T‐MoS₂/Chlorophyll‐a Heterostructure: Way Toward Metal Free Green Catalyst

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A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure

Cited by 18 publications

References 36 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

Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands

Efficient Hydrogen Evolution via 1T‐MoS2/Chlorophyll‐a Heterostructure: Way Toward Metal Free Green Catalyst

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Efficient Hydrogen Evolution via 1T‐MoS₂/Chlorophyll‐a Heterostructure: Way Toward Metal Free Green Catalyst