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Related Concept Videos

Atomic Emission Spectroscopy: Interference01:30

Atomic Emission Spectroscopy: Interference

In atomic emission spectroscopy (AES), high-temperature atomizers excite a broad range of elements and molecules that generate complex emissions from sources such as oxides, hydroxides, and flame combustion products in the flame or plasma. Several strategies can be employed to minimize spectral interferences caused by overlapping emission lines or bands. These include increasing instrument resolution, choosing alternative emission lines, optimally placing the detector in low-background regions,...
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AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...

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Probing Surface Degradation Pathways of Charged Nickel-Oxide Cathode Materials Using Machine-Learning Interatomic

Svenja Both1,2,3, Andrey D Poletayev3,4, Timo Danner1,2

  • 1German Aerospace Center, Institute of Engineering Thermodynamics, Ulm 89081, Germany.

ACS Applied Materials & Interfaces
|September 25, 2025
PubMed
Summary

Researchers investigated the atomic-scale degradation of nickel-based layered oxide cathodes in lithium-ion batteries. They discovered a new stable surface reconstruction and identified nickel ion migration as a key step in material breakdown.

Keywords:
Li-ion batteriesNi-rich cathode materialsdensity-functional theorymachine-learning interatomic potentialssurface degradation

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Nickel-based layered oxides are promising cathode materials for lithium-ion batteries due to high energy density.
  • Instability of these cathodes upon full delithiation (charging) limits their practical application.
  • The atomic-scale mechanisms of charged cathode degradation remain poorly understood.

Purpose of the Study:

  • To elucidate the atomic-scale structural degradation mechanisms of fully delithiated lithium nickel oxide (LiNiO2) surfaces.
  • To identify stable surface reconstructions and degradation pathways.
  • To understand the role of oxygen loss and cation migration in cathode instability.

Main Methods:

  • High-level ab initio calculations were employed to study surface energetics.
  • Machine-learning interatomic potentials were developed for molecular dynamics simulations.
  • Molecular dynamics simulations were used to explore ion migration and surface evolution.

Main Results:

  • A previously unreported, stable reconstruction of the LiNiO2 (012) facet was identified.
  • This reconstruction exhibits a lower oxygen vacancy formation energy compared to pristine surfaces.
  • Nickel (Ni) ion migration into alkali-layer sites was observed as a kinetically plausible degradation initiation step.

Conclusions:

  • The identified surface reconstruction and facile oxygen loss contribute to the instability of charged nickel-based cathodes.
  • Nickel ion migration is a critical early step in the surface degradation process.
  • These findings provide atomic-scale insights into cathode material decomposition, guiding future material design.