Advanced Materials for Energy Conversion and Storage 2023: Energy Storage with Battery II
Sponsored by: TMS Functional Materials Division, TMS: Energy Conversion and Storage Committee
Program Organizers: Jung Choi, Pacific Northwest National Laboratory; Amit Pandey, Lockheed Martin Space; Partha Mukherjee, Purdue University; Surojit Gupta, University of North Dakota; Soumendra Basu, Boston University; Paul Ohodnicki, University Of Pittsburgh; Eric Detsi, University of Pennsylvania

Wednesday 2:00 PM
March 22, 2023
Room: 32B
Location: SDCC

Session Chair: Rachel Carter, U.S. Naval Research Lab.; Kaustubh Naik, Purdue University


2:00 PM  Keynote
Towards Fracture-free Bulk Silicon Anodes for Lithium-ion Batteries: Matthew Lefler1; Junhoon Yeom1; Christopher Rudolf1; Corey Love1; 1Us Naval Research Laboratory
    The large lithium capacity and subsequent volumetric expansion and mechanical fracture of silicon with lithium have been documented extensively and strategies to overcome such as nano and composite routes provide a means to produce Si-containing graphite anodes. We demonstrate the art of the possible to incorporate carbon-free bulk silicon as anode material in lithium-based batteries. We explore lithium alloying/dealloying with bulk silicon at elevated temperature, near the ductile-to-brittle transition temperature, as a means to promote reversible lithium storage without mechanical fracture. We utilize a suite of physical and mechanical characterization technique to better understand the interplay between elevated temperature operation and micro-scale morphologies of silicon for use as battery anodes. Finally, X-ray computed tomography and image analysis tools are used to quantify the extent of fracture within bulk silicon after multiple alloy/dealloy processed with lithium.

2:30 PM  
Atomistic Simulations of Reaction Kinetics at Electrochemical Interface: Yuanyue Liu1; 1University of Texas at Austin
     Electrocatalysis at solid-water interface lies at the center of many technologies to address energy and environment challenges. However, there is a general lack of kinetic information (e.g. activation energy) at atomic scale, especially for the reaction steps involving electron transfer. One major challenge is the lack of computational methods to effectively simulate the electrochemical kinetics at solid-water interface. Here we present a first-principles model, and use it to elucidate the atomistic mechanisms of single metal atom in graphene for carbon dioxide reduction and oxygen reduction reactions [1-4]. This method enables us to explain the puzzling experiments that cannot be explained by conventional models focusing on thermodynamics. [1] X. Zhao, Z. Levell, S. Yu, Y. Liu*, Chem. Rev. 2022, DOI: 10.1021/acs.chemrev.1c00981 [2] X. Zhao, Y. Liu*, JACS 2021, DOI: 10.1021/jacs.1c02186 [3] X. Zhao, Y. Liu*, JACS 2020, DOI: 10.1021/jacs.9b13872 [4] D. Kim, J. Shi, Y. Liu*, JACS 2018, DOI: 10.1021/jacs.8b03002

2:50 PM  
Cathode Materials Recycling, Regeneration, and Reuse: Meng Shi1; Bor-Rong Chen1; Pete Barnes1; John Klaehn1; Luis Diaz Aldana1; Eric Dufek1; Tedd Lister1; 1Idaho National Laboratory
    Critical metals in battery manufacturing face several supply-chain issues, resulting in limited primary resources and skyrocketing prices. As more lithium-ion batteries (LIBs) reach their end-of-life, these spent batteries are good sources for critical materials, such as graphite, lithium, manganese, nickel, and cobalt. In the present study, nickel and cobalt were successfully recovered from spent LIBs. From these recovered salts, nickel-manganese-cobalt (NMC) cathode materials can be generated through a series of chemical synthesis processes. These regenerated materials are used to make battery cathodes in coin cell batteries, where their battery performances are compared to the commercial precursors.

3:10 PM  
High Recycled Content Aluminum Alloy Current Collector for Lithium-Ion Batteries: Daehoon Kang1; Martti Kampgen2; Sazol Das1; Diptarka Majumdar1; Matthew McDowell3; Rajesh Gopalaswamy1; 1Novelis Global Research and Technology Center; 2Novelis Deutschland GmbH; 3Georgia Tech
    Current collectors are vital components in lithium-ion batteries (LIB) as they support active materials and battery structure, as well as connect the batteries active materials and external circuits. Current collector strongly influences the electro-chemical behaviors such as the capacity, charge discharge cyclability and rate performance. In addition to the battery performances, developing recycle friendly current collectors is getting more attention as it can significantly reduce the energy and carbon footprint of battery cells. In the present study, new current collectors were developed using high recycled content aluminum alloys and compared to fully prime-based products as currently used in lithium-ion cells. Both technical and commercial feasibility of high recycled content alloy based current collectors will be systematically demonstrated with the detailed battery performance analysis. Furthermore, their impact on Environmental, Social and Governance (ESG) will also be comprehensively validated.

3:30 PM Break

3:50 PM  
Large-Scale Phase-field Modeling of Lithium Dendrite Growth: Jin Zhang1; Alexander Chadwick1; David Chopp1; Peter Voorhees1; 1Northwestern University
    The formation of dendrites during charging remains a critical safety issue in secondary lithium batteries. Phase-field models (PFMs) are increasingly popular tools to study dendrite growth, but they are rarely accurate with realistic system properties. Here, we present a nonlinear grand potential PFM that captures electrodeposition in a variationally correct manner. As written, this PFM imposes strong restrictions on interface width and numerical time step size. However, by combining efficient parallel solvers with a novel method of mapping and projecting driving forces, these limitations are eased, allowing simulations on comparatively large spatiotemporal scales. We demonstrate that quantitative accuracy is achieved through analytical verification. With this PFM, we examine how the thermodynamic and kinetic parameters of the anode and electrolyte determine the resulting dendrite growth. Comparisons are made against available experimental data when possible, with a goal of informing battery design.

4:10 PM  
Mechanistic Analysis of Interface Stability in Solid-State Batteries: Kaustubh Naik1; Bairav Sabarish Vishnugopi1; Partha Mukherjee1; 1Purdue University
    Solid-state batteries (SSBs) that utilize a lithium metal anode can potentially improve the energy density, power density and safety of lithium-ion batteries. However, achieving stable electrodeposition in SSBs continues to be a major challenge, dependent on various aspects such as electro-chemo-mechanics, transport and morphological evolution. Dynamic evolution of the lithium-solid electrolyte interface is governed by factors including the microstructure of the solid electrolyte and lithium metal, interfacial roughness, presence of defects/voids, and the external pressure and temperature. In this presentation, we study the role of microstructural heterogeneities (e.g., grain boundaries) and the competing nature of interfacial mechanisms on the electrochemical-mechanical response and failure onset in SSBs. The effect of electrodissolution, lithium diffusion and ionic transport interaction on the propensity for void formation in the metal anode and the resulting electrochemical performance is analyzed.