Li-doped and functionalized metal-organic framework-519 for enhancing hydrogen storage: A computational study

Xia, Liangzhi; Bo, Ziyi; Qīnɡ, Liú; Zhang, Xiao; Pei, Yuqi

doi:10.1016/j.commatsci.2019.04.029

Cited by 27 publications

(10 citation statements)

References 39 publications

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“…In physical modification, the atoms are placed on each side of the linker, whereas in chemical modification, the atoms are located as an O-atom group. 85 The interaction between the lattice structure of porous materials and hydrogen molecules governs the absorption/adsorption profile. It is computationally observed that multi-electron functional groups can improve hydrogen storage.…”

Section: 42mentioning

confidence: 99%

“…Related computational studies illustrate that this enhancement can be due to physical and chemical modifications of the metal atoms. In physical modification, the atoms are placed on each side of the linker, whereas in chemical modification, the atoms are located as an O‐atom group 85 . The interaction between the lattice structure of porous materials and hydrogen molecules governs the absorption/adsorption profile.…”

Section: Hydrogen Storage Profile: Mechanism and Computational Observmentioning

confidence: 99%

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Carbon‐based nanocomposites in solid‐state hydrogen storage technology: An overview

et al. 2020

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Hydrogen fuel is becoming a hot topic among the scientific community as an alternative energy source. Hydrogen is eco-friendly, renewable, and green. The synthesis and development of materials with great potential for hydrogen storage is still a challenge in research and needs to be addressed to store hydrogen economically and efficiently. Various solid-state materials have been fabricated for hydrogen energy storage; however, carbon-based nanocomposites have gained more attention because of its high surface area, low processing cost, and light weight nature. Carbon materials are easy to modify with various metals, metal oxides (MOs), and other organometallic frameworks because of the functional groups available on the surface and edges that increase the storage capacity of hydrogen. In addition, chemisorption is another way to enhance the hydrogen storage capacity of carbonbased nanocomposites. In this review, we discuss the success achieved thus far and the challenges that remain for the physical and chemical storage of hydrogen in various carbon-based nanocomposites. Various compositions of catalysts (eg, metal, MOs, alloy, metal organic frameworks) and carbon materials are designed for hydrogen storage. Superior energy storage in hybrids and composites as compared with pristine materials (catalysts or carbon nanotubes) is governed by the interaction, activation, and hydrogen adsorption/ absorption mechanism of materials in the reaction profile. (Nano)composites comprising carbon material with metals, MOs, or alloys are important in this field, not only because of their potential for hydrogen sorption but also their significant cyclic stability and high efficiency upon successive adsorptiondesorption cycles.

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Section: 42mentioning

confidence: 99%

Section: Hydrogen Storage Profile: Mechanism and Computational Observmentioning

confidence: 99%

Carbon‐based nanocomposites in solid‐state hydrogen storage technology: An overview

et al. 2020

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“…Lorentz–Berthelot rules were used for all cross-potential interactions. Except for the force field of Al atom was taken from DREIDING force field, , all of the other atoms were described by UFF force field . Herein, the TraPPE force field was chosen to describe psoralen. , The interaction beyond 12.5 Å was neglected.…”

Section: Computational Detailsmentioning

confidence: 99%

Unraveling the Role of Chemistry and Topology of MOFs in Psoralen Adsorption

Gao

Cao

et al. 2022

Ind. Eng. Chem. Res.

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Metal–organic frameworks (MOFs) offer great drug encapsulation and delivery opportunities for their high biocompatibility, good structural stability, and excellent drug loading. In this work, 10 biocompatible MOFs were computationally assessed for the psoralen adsorption by Grand Canonical Monte Carlo (GCMC) simulation. The force field parameters of psoralen and MOFs were initially validated by comparing the psoralen density and ibuprofen loading capacities with simulated and experimental values. The adsorption isotherms were performed in the next stage to study the psoralen adsorption behaviors in these MOFs. Radial distribution function (RDF) demonstrates the formation of coordination bonds between carbonyl oxygen in psoralen and metal ions in MOFs. The HOMO–LUMO gap of metal clusters effectively indicates the coordination bond strength. The sorbate–sorbent interactions, including electrostatic and LJ interactions, were further studied within the host materials at 310 K. It is found that PCN-333, with unique mtn topology, exhibits the most satisfying adsorption performance, about 2767 mg/g. Finally, the effects of chemistry and topology of MOFs on drug adsorption were studied group by group by analyzing the snapshot, density profile, and adsorption energy. This work discovers that both topology and chemical properties are significant in psoralen uptake. The MOFs containing intensive high-valent metal clusters and large pores are conducive to the psoralen loading.

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“…17 Among the methods of structural modification of MOFs, metal doping has been the focus of researchers, especially for gas absorption. 45,46 Metals and metal oxides with nanometer dimensions, exhibit effective antibacterial activity. Among these metals, silver (Ag), zinc (Zn), and copper (Cu) have significant antibacterial properties.…”

Section: Introductionmentioning

confidence: 99%

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Naderlou

Vahedpour

Franz

2023

Phys. Chem. Chem. Phys.

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Li-doped and functionalized metal-organic framework-519 for enhancing hydrogen storage: A computational study

Cited by 27 publications

References 39 publications

Carbon‐based nanocomposites in solid‐state hydrogen storage technology: An overview

Carbon‐based nanocomposites in solid‐state hydrogen storage technology: An overview

Unraveling the Role of Chemistry and Topology of MOFs in Psoralen Adsorption

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

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