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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

8.5K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials.

Heriberto Cruz-Martínez1, Brenda García-Hilerio1, Fernando Montejo-Alvaro1

  • 1Tecnológico Nacional de México, Instituto Tecnológico del Valle de Etla, Abasolo S/N, Barrio del Agua Buena, Santiago Suchilquitongo, Oaxaca 68230, Mexico.

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|January 23, 2024
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Summary

Solid-state hydrogen storage in modified graphene structures shows promise for efficient and cost-effective solutions. Density functional theory studies reveal various graphene modifications enhance hydrogen storage capacity, guiding experimental validation.

Keywords:
decorated graphenedecorated-doped graphene DFT calculationsdefective graphenedoped graphene

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Area of Science:

  • Materials Science
  • Chemistry
  • Physics

Background:

  • Hydrogen storage is crucial for clean energy technologies.
  • Solid-state hydrogen storage, particularly in carbon materials, offers advantages over traditional methods.
  • Graphene-based structures are promising candidates due to their unique properties.

Purpose of the Study:

  • To review density functional theory (DFT) studies on hydrogen storage in graphene-based materials.
  • To analyze various modifications of graphene structures for enhanced hydrogen storage.
  • To identify promising modified graphene systems for future experimental research.

Main Methods:

  • Comprehensive review of existing density functional theory (DFT) studies.
  • Analysis of theoretical predictions for hydrogen storage in modified graphene.
  • Evaluation of different graphene modification strategies.

Main Results:

  • Various modified graphene structures, including decorated, doped, and defect-engineered graphene, significantly improve hydrogen storage capacity.
  • Modified graphene structures demonstrate enhanced reactivity and binding energies for hydrogen.
  • DFT studies suggest numerous modified graphene systems are suitable for practical hydrogen storage.

Conclusions:

  • Modified graphene structures are highly promising for safe and efficient solid-state hydrogen storage.
  • Theoretical predictions from DFT studies provide a strong foundation for experimental validation.
  • Further experimental research is encouraged to realize the potential of these advanced materials.