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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Related Experiment Video

Updated: Nov 27, 2025

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
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Silicon as the Anode Material for Multivalent-Ion Batteries: A First-Principles Dynamics Study.

Sangjin Lee1, Minseong Ko2, Sung Chul Jung3

  • 1Department of Energy and Materials Engineering and Advanced Energy and Electronic Materials Research Center, Dongguk University-Seoul, Seoul 04620, Republic of Korea.

ACS Applied Materials & Interfaces
|December 2, 2020
PubMed
Summary

Magnesium (Mg2+) and calcium (Ca2+) ions show promise for amorphous silicon anodes in multivalent-ion batteries. Mg2+ offers a superior balance of high capacity, low volume expansion, and fast ion diffusion compared to other ions.

Keywords:
anode materialcalciummagnesiummultivalent-ion batterysilicon

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Silicon (Si) is a promising anode material for high-capacity lithium-ion batteries.
  • Multivalent-ion batteries are being explored as alternatives to lithium-ion batteries.
  • Amorphous silicon anodes are of interest for their potential high energy density.

Purpose of the Study:

  • To investigate the suitability of amorphous silicon anodes for multivalent-ion batteries.
  • To evaluate the performance of magnesium (Mg2+), calcium (Ca2+), zinc (Zn2+), and aluminum (Al3+) ions with silicon anodes.
  • To compare the properties of Mg2+ and Ca2+ alloyed silicon with existing monovalent ion battery anodes.

Main Methods:

  • First-principles calculations were employed to simulate ion-silicon interactions.
  • The alloying behavior and resulting capacities of multivalent ions with silicon were analyzed.
  • Key performance metrics including capacity, volume expansion, and ion diffusivity were calculated.

Main Results:

  • Mg2+ and Ca2+ form Mg2.3Si and Ca2.5Si alloys with high theoretical capacities (4390 and 4771 mA h g-1, respectively).
  • Mg2.3Si exhibits significantly lower volume expansion (~200% smaller) and much higher ion diffusivity (3 orders of magnitude higher) than Ca2.5Si.
  • Mg2+ anodes demonstrate excellent capacity, moderate volume expansion, and fast ion diffusion, outperforming Li+, Na+, and K+ anodes.

Conclusions:

  • Magnesium ions (Mg2+) are the most competitive multivalent charge carriers for amorphous silicon anodes.
  • Amorphous silicon anodes with Mg2+ offer performance comparable to or better than monovalent ion anodes.
  • The study highlights the potential of Mg2+-based multivalent-ion batteries for next-generation energy storage.