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Related Concept Videos

Hydrogen Bonds00:26

Hydrogen Bonds

Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared.
Hydrogen Bonds01:04

Hydrogen Bonds

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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Hydrogen desorption from nanostructured graphite: ab initio molecular-dynamics studies.

A Harada1, F Shimojo, K Hoshino

  • 1Graduate School of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-8521, Japan.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 23, 2011
PubMed
Summary

Recrystallization of nanostructured graphite weakens hydrogen-carbon bonds. This facilitates hydrogen dimer desorption at 2000 K, impacting hydrogen storage materials.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Nanostructured graphite is a promising material for hydrogen storage.
  • Understanding hydrogen-graphite interactions is crucial for optimizing storage capacity.
  • Thermal effects on hydrogen bonding and desorption in nanostructured materials require investigation.

Purpose of the Study:

  • To investigate the impact of nanostructured graphite recrystallization on hydrogen bonding.
  • To elucidate the desorption mechanism of hydrogen dimers from graphite at elevated temperatures.
  • To analyze the influence of temperature on hydrogen-carbon interactions.

Main Methods:

  • Hybrid ab initio/classical molecular-dynamics simulations were employed.
  • Simulations were performed on a model system of hydrogen-adsorbed nanostructured graphite.
  • The study focused on recrystallization effects at 1000 K and desorption at 2000 K.

Main Results:

  • Recrystallization of nanostructured graphite was found to weaken the bond between hydrogen and carbon atoms.
  • The desorption of hydrogen atoms as a hydrogen dimer was observed to occur at 2000 K.
  • Simulations revealed temperature-dependent changes in hydrogen-carbon bonding states.

Conclusions:

  • The weakening of hydrogen-carbon bonds due to recrystallization is a key factor in hydrogen desorption.
  • Elevated temperatures (2000 K) promote the desorption of hydrogen dimers from nanostructured graphite.
  • These findings offer insights into the behavior of hydrogen in nanostructured carbon materials under thermal stress.