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Molecular Models02:00

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
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Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
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Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
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Multi-Scale Modeling for Plasma-Enhanced Ammonia Decomposition over Carbides and Nitrides.

Saleh Ahmat Ibrahim1, Qiang Li2, Fanglin Che1

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ACS Catalysis
|January 8, 2026
PubMed
Summary

Non-thermal plasma (NTP) significantly lowers ammonia decomposition temperatures over cobalt catalysts. This breakthrough enables efficient, low-temperature hydrogen production using advanced plasma-active catalysts.

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Ammonia decompositionhydrogen productionmultiscale simulationnon-thermal plasmatransition metal carbides and nitrideszero-dimension plasma kinetics

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Area of Science:

  • Catalysis
  • Plasma Science
  • Materials Chemistry

Background:

  • Ammonia (NH3) is a promising carbon-free hydrogen carrier.
  • High temperatures and costly ruthenium catalysts are typically needed for ammonia decomposition due to the strong N-N bond.
  • Developing energy-efficient hydrogen production methods is crucial.

Purpose of the Study:

  • To investigate how non-thermal plasma (NTP) can enable low-temperature ammonia decomposition.
  • To elucidate the catalytic mechanisms of cobalt-based carbides and nitrides under NTP.
  • To benchmark performance against ruthenium and cobalt catalysts.

Main Methods:

  • Multiscale modeling framework combining density functional theory (DFT), zero-dimensional plasma kinetics, and microkinetic modeling.
  • Analysis of reaction pathways and activation barriers for ammonia decomposition.
  • Benchmarking catalyst performance under thermal and plasma conditions.

Main Results:

  • Cobalt-based carbides and nitrides show enhanced activity for ammonia decomposition under NTP.
  • NTP promotes a radical-driven coupling pathway, shifting the rate-limiting step.
  • Turnover frequencies increased by up to 6 orders of magnitude, lowering required temperatures significantly.

Conclusions:

  • Co-based carbides and nitrides are effective plasma-active catalysts for ammonia decomposition.
  • NTP enables a more energy-efficient pathway for hydrogen production from ammonia.
  • This research identifies promising catalysts for sustainable hydrogen generation.