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Related Experiment Video

Updated: May 8, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Published on: December 6, 2021

Metal-functionalized silicene for efficient hydrogen storage.

Tanveer Hussain1, Sudip Chakraborty, Rajeev Ahuja

  • 1Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala (Sweden). tanveer.hussain@physics.uu.se.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 7, 2013
PubMed
Summary
This summary is machine-generated.

Lithium and sodium functionalized silicene show promise for hydrogen storage. These materials exhibit strong binding and high hydrogen uptake capacities, making them suitable for practical applications.

Keywords:
charge transferdensity functional calculationshydrogen storagehydrogenationsilicene

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Silicene, a silicon analog of graphene, is a promising material for various applications.
  • Hydrogen storage is a critical challenge for clean energy technologies.

Purpose of the Study:

  • To investigate the hydrogen storage capacity of metal-functionalized silicene.
  • To explore the electronic structure, stability, and bonding mechanisms of doped silicene.

Main Methods:

  • First-principles calculations using density functional theory (DFT).
  • Molecular dynamics simulations.
  • Investigation of various metal dopants (Li, Na, K, Be, Mg, Ca).

Main Results:

  • Lithium (Li) and sodium (Na) functionalized silicene demonstrate excellent hydrogen storage potential.
  • Li- and Na-silicene exhibit strong metal-substrate binding and uniform dopant distribution.
  • High hydrogen storage capacities of 7.75 wt % (Li) and 6.9 wt % (Na) were achieved.

Conclusions:

  • Li- and Na-functionalized silicene are suitable candidates for high-capacity hydrogen storage.
  • The calculated adsorption energies are within the range for practical hydrogen storage applications.
  • Computational methods provide valuable insights into designing materials for hydrogen storage.