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Hydrogen Charging of Aluminum using Friction in Water
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Hydrogen storage on volleyballene.

A Tlahuice-Flores1

  • 1Universidad Autónoma de Nuevo León, CICFIM-Facultad de Ciencias Físico-Matemáticas, San Nicolás de los Garza, NL 66455, Mexico. tlahuicef@gmail.com.

Physical Chemistry Chemical Physics : PCCP
|August 15, 2018
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Summary

This study explores the hydrogenation of volleyballene (Sc20C60), finding it has a high hydrogen storage capacity (4.20 wt%) and is stable for practical applications. The reaction is feasible at room temperature, making it a promising material for hydrogen storage.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Hydrogen Storage

Background:

  • Volleyballene (Sc20C60) is a recently predicted carbon nanomaterial.
  • Hydrogen storage materials are crucial for clean energy technologies.

Purpose of the Study:

  • To investigate the hydrogenation of volleyballene (Sc20C60).
  • To assess its potential as a hydrogen storage material.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Analysis of hydrogen adsorption sites and energy was performed.
  • Thermodynamic parameters (enthalpy and entropy) were calculated.

Main Results:

  • Hydrogenation occurred preferentially on Sc atoms and C5 rings.
  • The heavily hydrogenated structure (Sc20C60H70) showed a H2 uptake of 4.20 wt%.
  • A favorable adsorption energy of -0.11 eV/H2 and ambient temperature feasibility were determined.

Conclusions:

  • Hydrogenated volleyballene exhibits excellent hydrogen storage capacity.
  • The material demonstrates thermodynamic and kinetic stability for practical use.
  • Its electronic properties (1.1 eV HOMO-LUMO gap) suggest potential for further applications.