Advanced Materials for Energy Conversion and Storage VI: Energy Storage with Emphasis on Batteries I
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; Kyle Brinkman, Clemson University; Soumendra Basu, Boston University; Paul Ohodnicki, University Of Pittsburgh
Wednesday 8:30 AM
February 26, 2020
Room: 16B
Location: San Diego Convention Ctr
Session Chair: Partha Mukherjee, Purdue University; Daiwon Choi, Pacific Northwest National Laboratory
8:30 AM Invited
Stochasticity at Scales Leads to Thermo-electrochemical Extremes: Partha Mukherjee1; Venkatesh Kabra1; Mukul Parmananda1; 1Purdue University
Energy storage is a key enabler toward vehicle electrification and renewable energy integration into the electric grid, which is evidenced by the recent surge in research emphasis in lithium metal and intercalation chemistries. A common denominator is the underlying spatio-temporal complexation of mechanistic interplay resulting from disparate physical and interfacial processes in the electrodes. The inherent role of mechanistic and physical stochasticity is, however, often ignored in the manifestation of thermo-electrochemical extremes. In this talk, the importance of stochastic implications in intercalation, thermal and electrodeposition signature will be elucidated.
8:50 AM Invited
Multiscale Modeling of Graphite Microstructures to Understand the Limitations of Fast Charge of Lithium Ion Batteries: Srikanth Allu1; 1Oak Ridge National Laboratory
One of the technical hurdles in widespread adoption of electric vehicles is the extreme fast charging of lithium-ion batteries under 15 minutes. The major reason is under fast charge of high energy density battery the degradation accelerates that could also lead to safety hazard. This is caused due to lithium plating on the graphite surface due to thermodynamic limit of lithium transport in graphite electrodes. In this talk we will present multiscale simulations of electrochemistry that models transport through graphite microstructures. We will study the kinetic and thermodynamic behavior across the interfaces that detect the environment and conditions at which lithium plating occurs.
9:10 AM Keynote
Predicting the Influence of Manufacturing Parameters on Lithium Ion Battery Performance: the ARTISTIC Project: Alejandro Franco1; 1Universite de Picardie Jules Verne - LRCS - CNRS
In this keynote i will present our latest works within the ARTISTIC project, funded by the European Research Council (ERC). This project aims at developing a multiscale modeling platform to predict the influence of composite electrode manufacturing parameters on the performance of lithium ion battery cells. It combines physical-based computational techniques at multiple scales with data-driven approaches (artificial intelligence), supported on systematic experimental characterizations. The ineterdepencies between parameters involved in the slurry preparation, coating, drying, calendering and electrolyte filling will be discussed on the basis of multiscale simulations. The results arising from the incorporation of the predicted electrode structures in a cell performance simulator will be presented. Practical demonstrations will be shown with NMC and silicon/graphite electrodes. (1) ERC Consolidator Project ARTISTIC (Advanced and Reusable Theory for the In Silico-optimization of composite electrode fabrication processes for rechargeable battery Technologies with Innovative Chemistries), grant #772873 (https://www.u-picardie.fr/erc-artistic/).
9:40 AM Invited
Stress-enhanced Reaction Non-uniformity in Lithium Intercalation Compounds: Kaiqi Yang1; Youtian Zhang1; Fan Wang1; Ming Tang1; 1Rice University
During battery cycling, reaction inhomogeneity occurs in battery electrodes across a wide range of length scales. It is a major contributor to the capacity under-utilization and degradation of battery electrodes. Here we present a theoretical prediction that coherency stress arising during charge/discharge can destabilize lithium intercalation front and result in non-uniform reaction at the particle level. This is an intrinsic reaction instability mechanism determined by materials properties, which cannot be eliminated by improving electrical wiring and mass transport kinetics in the electrodes. Using LiFePO4 as a case study, our simulation satisfactorily explains operando observation of phase evolution in single crystalline electrode particle and unequivocally confirms the role of stress in triggering inhomogeneous delithiation behavior. In LiFePO4 secondary particles, our modeling predicts that the incompatibility in lattice expansion between randomly oriented primary particles further increases the reaction non-uniformity. The predicted phase transition pathway agrees well with synchrotron-based transmission X-ray microscopic study.
10:00 AM Break
10:20 AM Invited
Impact of Inter-particle Interactions on Electrochemical Performance of Lithium-ion Battery Electrodes: Scott Roberts1; Dan Bolintineanu1; Mark Ferraro1; Jeremy Lechman1; David Noble1; Ishan Srivastava1; Bradley Trembacki1; 1Sandia National Laboratories
While lithium-ion battery electrodes are manufactured in high-speed manufacturing processes, the morphology of the particle and binder structures greatly affect macroscale properties and can vary significantly as a function of manufacturing conditions. To explore the process-structure-property relationship, we employ mesoscale finite element simulations of the particle-conductive binder-electrolyte composite of a NMC cathode. Particle and conductive binder domain mesostructures are derived from both x-ray computed tomography imaging and simulated using discrete element methods. The Conformal Decomposition Finite Element Method is applied to create conformal three-phase finite element meshes of these mesostructures. In this talk, we explore the how simulated mesostructures can be used to approximate as-manufactured geometries, while providing additional insights into how electrode slurry chemistry and processing conditions affect the mesostructure. We focus on examining how particle-to-particle interactions affect electrochemical discharge performance. Additionally, the mechanical impacts of calendaring and lithiation-induced swelling are explored in the context of external mechanical loads.
10:40 AM Invited
Mesoscale Separator Design to Mitigate Dendrite Formation in Lithium Batteries: Emily Ryan1; Andrew Cannon1; 1Boston University
Separators are critical to both the safety and performance of advanced lithium batteries. Separator design is an active area of research and considers many different structural and materials designs. In the design of separators both the materials and microstructure need to be accounted for, as they both influence the transport species, heat transfer, active sites and reactivity. In this work, we use numerical models to study the interplay of the materials and microstructure on the formation of dendrites in lithium batteries. Using numerical methods, we investigate the effects of the microstructural properties on reactive transport in the battery and the growth and morphology of dendrites. A mesoscale model of the multiphase separator is used to study how the geometry, pore size, porosity and tortuosity influence dendrite growth. Included in these studies are the effect of heterogeneous structures and the use of functional separators to improve battery performance.
11:00 AM Invited
A Durable, Inexpensive Oxygen Reduction Reaction Electrocatalyst: Rohan Mishra1; Sung Cho2; Cheng He1; Arashdeep Thind1; Shrihari Sankarasubramanian1; Vijay Ramani1; 1Washington University in St. Louis; 2Korea Institute of Ceramic Engineering and Technology
Current proton exchange fuel cells employ platinum-group-metal nanoparticles dispersed on carbon-based supports as catalysts for oxygen reduction reaction (ORR), and are hence expensive. Furthermore, the use of carbon-based support results in catastrophic failure during repeated start-up/shut-down events due to the irreversible corrosion of carbon. To overcome these issues, we employed an approach based on first-principles calculations to rapidly screen through a large set of transition metal-nitrogen clusters (TMN) on corrosion-resistant TiC supports that have a good combination of stability, surface area and conductivity. We predict FeN4 clusters on TiC support to be an inexpensive and durable catalyst having better performance than TMN clusters on carbon supports. This catalyst formulation was obtained by developing a scaling relation based on the electrostatic interactions between the TiC support and the TMN clusters. We will discuss the process used to screen the catalysts and experimental results demonstrating their performance.
11:20 AM Invited
Reliability Testing of Li-ion Batteries for Stationary Application: Daiwon Choi1; Alasdair Crawford1; Vilayanur Viswanathan1; Nimat Shamim1; Edwin Thomsen1; David Reed1; Vincent Sprenkle1; 1Pacific Northwest National Laboratory
Electrochemical energy storages are playing a vital role in stabilizing the electrical grid as more solar and wind generation are integrated into the grid infrastructure. However, reliability and performance of various stationary energy storage systems currently deployed have not been clearly evaluated and compared. In this presentation, reliability of different Li-ion battery chemistries under standardized grid duty cycles will be presented. The lifecycle derived from capacity, round trip efficiency (RTE), resistance, charge/discharge energy and total utilized energy of the battery chemistries will be compared. Furthermore, effect of frequency regulation (FR), peak shaving (PS) and electric vehicle (EV) drive cycles on degradation mechanisms of different battery chemistries will be discussed.
11:40 AM Invited
Sulfide Based Solid Electrolyte for Lithium-sulfur Batteries: Dongping Lu1; Zhaoxin Yu1; Jie Xiao1; Jun Liu1; 1Pacific Northwest National Laboratory
Lithium-sulfur (Li-S) batteries have the potential to deliver higher energy at lower cost compared to state-of-the-art Li-ion batteries. Greatest obstacles for deployment of Li-S batteries lie in polysulfide dissolution and high Electrolyte/sulfur ratio required for long term cycling. In all-solid-state Li-S batteries (ASSLiS), S conversion undergoes the solid-state route therefore excludes the problems of polysulfide dissolution and high E/S ratio. Sulfide-based solid state electrolytes (SSE) are most suitable for ASSLiS.Due to the insulating nature of S particles, short diffusion length is needed to realize high S utilization, which requires nanosized SSE particle. The other significant obstacle of ASSLiS is lack of SSE that support stable Li metal cycling at relevant current density and cycling depth. In this talk, we'll present our progress on the sulfide-based solid electrolytes for ASSLiS including synthesis of nanosized SSE and the highly conductive SSE with low-impedance interface with Li metal anode.