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Hydrogen Bonds00:26

Hydrogen Bonds

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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.
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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....
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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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The earliest recorded discussion of the basic structure of matter comes from ancient Greek philosophers. Leucippus and Democritus argued that all matter was composed of small, finite particles that they called atomos, meaning “indivisible.” Later, Aristotle and others came to the conclusion that matter consisted of various combinations of the four “elements” — fire, earth, air, and water — and could be infinitely divided. Interestingly, these philosophers...
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sp3d and sp3d 2 Hybridization
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The relative strength of an acid or base is the extent to which it ionizes when dissolved in water. If the ionization reaction is essentially complete, the acid or base is termed strong; if relatively little ionization occurs, the acid or base is weak. There are many more weak acids and bases than strong ones. The most common strong acids and bases are listed below:
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How N-Doping Promotes Hydrogen Dissociation at Graphene-Based Single-Atom Catalysts.

Safouan Ziat1, Florian Brix1, Arshak Tsaturyan1

  • 1Univ. de Lorraine, CNRS UMR7198, Institut Jean Lamour, Campus Artem, 2 allée André Guinier, 54000 Nancy, France.

The Journal of Physical Chemistry Letters
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Summary
This summary is machine-generated.

Nitrogen-doped graphene single-atom catalysts show promise for hydrogenation. This study reveals hydrogen dissociation mechanisms on these catalysts, crucial for designing advanced materials for hydrogen storage and evolution reactions.

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Area of Science:

  • Catalysis
  • Materials Science
  • Surface Chemistry

Background:

  • Nitrogen-doped graphene single-atom catalysts (SACs) are promising for selective hydrogenation and hydrogen storage.
  • Understanding hydrogen evolution mechanisms on these SACs is crucial but challenging.

Purpose of the Study:

  • To systematically investigate hydrogen adsorption and dissociation energies on M-C3-xNx active sites (M=Co, Ni, Pd; x=0-3).
  • To elucidate the distinct mechanisms and activation barriers governing hydrogen dissociation based on nitrogen content.

Main Methods:

  • First-principles calculations of hydrogen adsorption and dissociation energies.
  • Analysis of hydrogen dissociation pathways (heterolytic and homolytic) on various nitrogen-doped graphene SAC models.
  • Investigation of Brønsted-Evans-Polanyi scaling relationships for activation barriers.

Main Results:

  • Hydrogen dissociation is generally endothermic, except for Pd-N3 and Pd-CN2 sites.
  • Nitrogen-poor sites favor heterolytic dissociation with high activation energy (0.6-1.1 eV), except for Pd-C2N (0.37 eV).
  • Nitrogen-rich sites favor homolytic dissociation with low activation barriers (<0.4 eV), though Ni-N3 shows recombination due to electronic confinement.

Conclusions:

  • Detailed understanding of hydrogen dissociation mechanisms on N-doped graphene SACs is achieved.
  • Brønsted-Evans-Polanyi scaling is observed across all models.
  • Findings provide insights for designing tailored SACs for specific catalytic applications, including hydrogen evolution and storage.