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Bonding in Metals02:32

Bonding in Metals

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Crystal Field Theory
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Compact Quantum Dots for Single-molecule Imaging
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Metal-Decorated C8 Quantum Dots as Lightweight Hydrogen Storage Materials: A Comprehensive DFT Study.

Seyfeddine Rahali1, Ridha Ben Said1, Youghourta Belhocine2

  • 1Department of Chemistry, College of Science, Qassim University, Buraydah 51452, Saudi Arabia.

Nanomaterials (Basel, Switzerland)
|March 13, 2026
PubMed
Summary

Metal-decorated carbon quantum dots offer efficient and reversible hydrogen storage. Magnesium-decorated C8 quantum dots show a remarkable 21.7 wt% gravimetric capacity, surpassing other nanomaterials for hydrogen energy technologies.

Keywords:
C8 quantum dotsdensity functional theorygravimetric capacityhydrogen storagemetal decorationreversible adsorptionthermodynamic analysis

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Physical Chemistry

Background:

  • Lightweight, efficient, and reversible hydrogen storage materials are crucial for advancing hydrogen energy technologies.
  • Carbon quantum dots (CQDs) are ultrasmall, highly curved nanomaterials with potential for hydrogen storage applications.

Purpose of the Study:

  • To investigate hydrogen storage in pristine and metal-decorated C8 carbon quantum dots (CQDs) using density functional theory (DFT).
  • To explore the effect of lithium, magnesium, and titanium decoration on hydrogen adsorption strength and reversibility.

Main Methods:

  • Comprehensive DFT calculations were performed to study hydrogen adsorption on C8 CQDs.
  • Metal decoration (Li, Mg, Ti) was investigated to tailor hydrogen binding energies.
  • Grand canonical thermodynamic modeling was used to assess storage reversibility under practical conditions.

Main Results:

  • Pristine C8 CQDs showed negligible hydrogen affinity.
  • Metal decoration significantly enhanced hydrogen adsorption, with optimal single-molecule adsorption energies for Li-, Mg-, and Ti-CQDs (-0.172, -0.304, -0.451 eV).
  • Mg-CQD achieved a reversible gravimetric hydrogen storage capacity of 21.7 wt%, outperforming other reported nanostructured materials.

Conclusions:

  • Metal-decorated C8 CQDs represent a promising new class of high-performance nanomaterials for reversible hydrogen storage.
  • Ultrasmall CQDs can overcome the trade-off between hydrogen uptake and reversibility in nanostructured storage media.
  • The findings highlight the potential of CQDs for practical hydrogen energy applications.