Reaction Pathways for Solvent Decomposition on Magnesium Anodes

Minimum energy pathways for the most favorable DME decomposition reactions on (a) Mg (0001), (b) MgO (100), and (c) MgCl2 (0001). Energies are with respect to the intact, adsorbed configuration on each surface.

Scientific Achievement

Dimethoxyethane (DME) is predicted to rapidly decompose to ethylene gas and other products on the metallic Mg surface, whereas the presence of an oxide or chloride surface film on a Mg anode is predicted to limit solvent decomposition.

Significance and Impact

The commercialization of Mg-ion batteries can be accelerated by tailoring the properties of the Mg anode surface film to limit solvent decomposition, yet allow for the rapid transport of Mg2+ across its thickness.

Research Details

  • DFT calculations were performed to predict both the thermodynamic driving force (reaction enthalpy) and kinetics (activation energy) of plausible decomposition reactions on three Mg anode surface phases: Mg metal, MgO, and MgCl2.
  • Using Bader Charge analysis, reductive charge transfer from the metallic electrode was shown to minimize reaction barriers and stabilize decomposition products.

DOI: 10.1021/acs.jpcc.8b01752

Download this highlight

Latest Updates

See All
  • Technology

    JCESR’s focus has changed to building transformational materials from the bottom up, atom-by-atom and molecule-by-molecule, where each atom or molecule plays a prescribed role in producing the desired overall materials performance. We could not have done this 10 years ago when the advanced scientific tools … Read More

  • Team Approach

    JCESR is a collaborative team of engineers and scientists with very broad backgrounds. In the battery space we are now facing challenges that required a multidisciplinary approach that no single group can achieve. Made up of 18 partner institutions, JCESR’s diversity and the opportunity for … Read More

  • Renewed Focus

    JCESR has had a very successful first five years. The personal relationships we’ve formed now enable us to move forward with even more momentum. Recently, the team of more than 150 came together for its first full program meeting since renewal. As stated by the … Read More

  • Simulation and Measurement of Water-induced Liquid-liquid Phase Separation of Imidazolium Ionic Liquid Mixtures

    Computationally predicted liquid-liquid phase equilibrium confirmed by experimental measurements. Read More

  • Unified Platform for Ion Transport in Inorganic Glasses, Polymers and Composite Solid Electrolytes

    In this review paper, ion transport parameters in seemingly different solid electrolytes – glasses, polymers, and composites - were presented on a unified platform. Read More