DOE News
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    The DOE Science News Source is a Newswise initiative to promote research news from the Office of Science of the DOE to the public and news media.
    • 2018-05-31 15:05:10
    • Article ID: 695332

    Solving a Magnesium Mystery in Rechargeable Battery Performance

    Study reveals surprising, bad chemical reactivity in battery components previously considered compatible.

    • Credit: Berkeley Lab

      Simulations show the weakening of a bond in a liquid solvent due to the presence of free-floating hydroxide ions, which contain a single oxygen atom bound to a hydrogen atom. This process degrades battery performance. In this illustration, atoms are color-coded: hydrogen (white), oxygen (red), carbon (light blue), nitrogen (dark blue), sulfur (yellow), and fluorine (brown).

    The Science

    Packing more energy into smaller rechargeable batteries could extend the range of electric vehicles. Magnesium-based batteries have potential but also have chemical roadblocks. Now, a team of Molecular Foundry scientists and users has discovered a new kind of chemical reactivity. The self-stabilizing, thin oxide surface layer that forms on the magnesium electrode has defects. These defects can expose underlying magnesium ions. The ions trap molecules from the battery’s liquid electrolyte. The battery begins to fail before it’s even charged. Previously, scientists thought the next-generation electrode and electrolyte were compatible.

    The Impact

    The discovered reactions degrade battery performance even before the battery can be charged. The findings could be relevant to other battery materials and guide the design of next-gen batteries away from such pitfalls.

    Summary

    Rechargeable batteries based on magnesium, rather than lithium, have the potential to extend electric vehicle range by packing more energy into smaller batteries. But unforeseen chemical roadblocks have slowed scientific progress. The places where solid meets liquid—where the oppositely charged battery electrodes interact with the surrounding chemical mixture known as the electrolyte—are the known problem spots.

    Now, a research team has discovered a surprising set of chemical reactions involving magnesium that degrade battery performance even before the battery can be charged up. The findings could be relevant to other battery materials and could steer the design of next-generation batteries toward workarounds that avoid these newly identified pitfalls.

    The team used X-ray experiments, theoretical modeling, and supercomputer simulations to develop a full understanding of the chemical breakdown of a liquid electrolyte occurring within tens of nanometers of an electrode surface that degrades battery performance.

    The battery they were testing featured magnesium metal as its negative electrode (the anode) in contact with an electrolyte composed of a liquid (a type of solvent known as diglyme) and a dissolved salt, Mg(TFSI)2. Molecular Foundry researchers developed detailed simulations of the point where the electrode and electrolyte meet, known as the interface, indicating that no spontaneous chemical reactions should occur under ideal conditions, either. The simulations, though, did not account for all of the chemical details.

    The team employed a unique X-ray technique developed recently at the Advanced Light Source, called APXPS (ambient pressure X-ray photoelectron spectroscopy). This new technique is sensitive to the chemistry occurring at the interface of a solid and liquid, which makes it an ideal tool to explore battery chemistry at the surface of the electrode, where it meets the liquid electrolyte.

    What they determined is that the self-stabilizing, thin oxide surface layer that forms on the magnesium has defects and impurities that drive unwanted reactions. A further round of simulations, which proposed possible defects in the oxidized magnesium surface, showed that defects in the oxidized surface layer of the anode could expose magnesium ions that then act as traps for the electrolyte’s molecules. The results could be relevant to other types of battery materials, too, including prototypes based on lithium or aluminum metal. 

    Funding

    This work was supported by Joint Center for Energy Storage Research, an Energy Innovation Hub, and the Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center, both funded by the Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. Portions of this work were supported by a user project at the Molecular Foundry, an Office of Science scientific user facility, and its compute cluster (Vulcan) managed by the High Performance Computing Services Group at Lawrence Berkeley National Laboratory (LBNL), and portions of this work used the computing resources of the National Energy Research Scientific Computing Center, a scientific user facility at LBNL, all of which are supported by the DOE Office of Science. The researchers also used resources at the Advanced Light Source, a scientific user facility which is supported by the Director, DOE, Office of Science, Office of Basic Energy Sciences. Q.L. would like to acknowledge the support from the National Natural Science Foundation of China.

    Publications

    Y. Yu, A. Baskin, C. Valero-Vidal, N.T. Hahn, Q. Liu, K.R. Zavadil, B.W. Eichhorn, D. Prendergast, and E.J. Crumlin, “Instability at the electrode/electrolyte interface induced by hard cation chelation and nucleophilic attack.” Chemistry of Materials 29, 8504 (2017). [DOI: 10.1021/acs.chemmater.7b03404]

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    Climate Simulations Project Wetter, Windier Hurricanes

    New supercomputer simulations by climate scientists at the Department of Energy's Lawrence Berkeley National Laboratory (Berkeley Lab) have shown that climate change intensified the amount of rainfall in recent hurricanes such as Katrina, Irma, and Maria by 5 to 10 percent. They further found that if those hurricanes were to occur in a future world that is warmer than present, those storms would have even more rainfall and stronger winds.

    Tiny Titanium Barrier Halts Big Problem in Fuel-Producing Solar Cells

    New design coats molecular components and dramatically improves stability under tough, oxidizing conditions.

    X-Rays Show How Periods of Stress Changed an Ice Age Hyena to the Bone

    An international team has unearthed what life might have been like for a now-extinct subspecies of spotted hyena. They found that despite their massive size, some cave hyenas experienced times of hardship that affected them to the bone, causing areas of arrested growth that appear as dark lines, like rings on a tree trunk.

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    Very Heavy Elements Deliver More Electrons

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    Detecting Light in a Different Dimension

    UPTON, NY--Scientists from the Center for Functional Nanomaterials (CFN)--a U.S. Department of Energy (DOE) Office of Science User Facility at Brookhaven National Laboratory--have dramatically improved the response of graphene to light through self-assembling wire-like nanostructures that conduct electricity.

    From the Cosmos to Fusion Plasmas, PPPL Presents Findings at Global APS Gathering

    Invited Princeton Plasma Physics Laboratory talks at 60th American Physical Society-Department of Plasma Physics annual meeting.

    Scientists Bring Polymers Into Atomic-Scale Focus

    A Berkeley Lab-led research has adapted a powerful electron-based imaging technique to obtain a first-of-its-kind image of atomic-scale structure in a synthetic polymer. The research could ultimately inform polymer fabrication methods and lead to new designs for materials and devices that incorporate polymers.

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    Novel Soil Bacteria with Unusual Genes Synthesize Unique Antibiotic Precursors

    A large-scale soil project uncovered genetic information from bacteria with the capacity to make specialized molecules that could lead to new pharmaceuticals.


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    DOE issues call for HPC for Energy Innovation proposals

    The U.S. Department of Energy's (DOE) High Performance Computing for Energy Innovation (HPC4EI) Initiative today issued its first joint solicitation for the High Performance Computing for Manufacturing Program (HPC4Mfg) and the High Performance Computing for Materials Program (HPC4Mtls).

    DOE funding advances project to turn captured CO2 into key chemicals

    The U.S. Department of Energy has selected Southern Research for an award of up to $1.5 million to advance technology for carbon dioxide utilization.

    Sierra Reaches Higher Altitudes, Takes Number Two Spot on List of Fastest Supercomputers

    Sierra, Lawrence Livermore National Laboratory's newest supercomputer, rose to second place on the list of the world's fastest computing systems, TOP500 List representatives announced Monday at the International Conference for High Performance Computing, Networking, Storage and Analysis conference (SC18) in Dallas.

    Green energy: Wind energy agreement will provide savings, 50 percent of electricity needs for Kansas State University Manhattan campus

    Kansas State University has signed an agreement with Westar Energy to provide approximately 50 percent of the energy needs for the university's main Manhattan campus from a wind farm in Nemaha County and save the university nearly $200,000 annually.

    INCITE grants awarded to 62 computational research projects

    The U.S. Department of Energy announced new projects for 2019 through its Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program.

    Argonne's Raj Kettimuthu Named ACM Distinguished Member

    Argonne computer scientist Raj Kettimuthu recently was named a Distinguished Member of the Association for Computing Machinery for his development of tools to analyze and enhance end-to-end data transfer performance.

    Jefferson Lab-Affiliated Researchers Honored as APS Fellows

    The Department of Energy's Thomas Jefferson National Accelerator Facility now has a few more fellows on campus. The American Physical Society, a professional membership society that works on behalf of the physics community, recently announced its list of 2018 fellowships.

    Jefferson Lab Receives DOE Award for Energy Efficient Upgrade

    On Oct. 23, a team from the Department of Energy's Thomas Jefferson National Accelerator Facility was honored at the 2018 Federal Energy and Water Management Award Ceremony for upgrades made to the lab's data center, ultimately improving its energy efficiency.

    Free Science Events and Educational Opportunities Expected to Draw Thousands

    The Plasma Sciences Expo--planned as the biggest celebration of plasma physics in the country--presents teachers, students and the public with a free opportunity to explore what scientists call "the fourth state of matter."

    Triad National Security Takes the Helm at Los Alamos National Laboratory

    LOS ALAMOS, N.M., November 1, 2018 -- Los Alamos National Laboratory begins operations today under a new management and operating (M&O) contract between Triad National Security, LLC (Triad) and the U.S. Department of Energy's National Nuclear Security Administration (NNSA). The NNSA awarded the M&O contract to Triad on June 8, 2018.


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    Tiny Titanium Barrier Halts Big Problem in Fuel-Producing Solar Cells

    New design coats molecular components and dramatically improves stability under tough, oxidizing conditions.

    Turning Wood Scraps into Tape

    A new chemical process converts a component of wasted wood pulp and other biomass into high-value pressure-sensitive adhesives.

    Very Heavy Elements Deliver More Electrons

    Scientists revise understanding of the limits of bonding for very electron-rich heavy elements.

    Probing Water's "No-Man's Land" Temperature Region

    Measuring the physical properties of water at previously unexplored temperatures offers insights into one of the world's essential liquids.

    Novel Soil Bacteria with Unusual Genes Synthesize Unique Antibiotic Precursors

    A large-scale soil project uncovered genetic information from bacteria with the capacity to make specialized molecules that could lead to new pharmaceuticals.

    Warmer Temperatures Lengthen Growing Season, Increase Plants' Vulnerability to Frost

    Experimental warming treatments show how peatland forests may respond to future environmental change.

    Rising Stars Seek to Learn from the Master: Mother Nature

    A trio of scientists was recognized for their early career successes in uncovering how microbes produce fuel, insights that could change our energy portfolio

    How Plant Cells Decide When to Make Oil

    Signaling mechanism details discovered, potentially leading to strategies to engineer plants that make more bio-oil.

    Cryocooler Cools an Accelerator Cavity

    Researchers demonstrated cryogen-free operation of a superconducting radio-frequency cavity that might ease barriers to its use in societal applications.

    Shining Light on the Separation of Rare Earth Metals

    New studies identify key molecular characteristics to potentially separate rare earth metals cleanly and efficiently with light.


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