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Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
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Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
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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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EXAFS study of hydrogen intercalation into ReO 3 using the evolutionary algorithm.

J Timoshenko1, A Kuzmin, J Purans

  • 1Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063 Riga, Latvia.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|January 21, 2014
PubMed
Summary
This summary is machine-generated.

We developed an efficient evolutionary algorithm Extended X-ray Absorption Fine Structure (EA-EXAFS) method to analyze atomic structures. This method revealed changes in lattice dynamics and atomic motion correlations during hydrogen intercalation in rhenium trioxide.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Physics

Background:

  • Understanding the local atomic structure of materials is crucial for predicting their properties.
  • Extended X-ray Absorption Fine Structure (EXAFS) is a powerful technique for this purpose.
  • Conventional analysis methods for EXAFS data can be computationally intensive and limited in scope.

Purpose of the Study:

  • To introduce a novel, computationally efficient method for EXAFS data analysis: Evolutionary Algorithm-EXAFS (EA-EXAFS).
  • To apply EA-EXAFS to study the influence of hydrogen intercalation on the atomic structure of rhenium trioxide (ReO3).
  • To investigate changes in lattice dynamics and atomic motion correlations during the hydrogen intercalation process.

Main Methods:

  • Development and application of the EA-EXAFS method, an extension of the Reverse Monte Carlo approach.
  • Incorporation of multiple-scattering and disorder effects (thermal and static) in the analysis.
  • In situ study of hydrogen intercalation into pure ReO3 to form hydrogen bronze (HxReO3).

Main Results:

  • Demonstrated the accuracy and efficiency of the EA-EXAFS method on a model system (pure ReO3).
  • Successfully applied EA-EXAFS to analyze in situ EXAFS data of HxReO3.
  • Detected significant changes in lattice dynamics and atomic motion correlations upon hydrogen intercalation.

Conclusions:

  • The EA-EXAFS method provides a computationally efficient and accurate approach for analyzing complex EXAFS data.
  • Hydrogen intercalation in ReO3 induces measurable changes in local atomic structure, lattice dynamics, and atomic motion.
  • This study highlights the utility of EA-EXAFS for in situ investigations of material transformations.