Grand Challenge Battery Science and Characterization Workshop

1. Grand Challenge Battery Science and Characterization Workshop SciChar Home ScIChar survey http://www.jcesr.org/workshops/scichar/ http://www.surveymonkey.com/s/P5THB8Y Posted: http://www.jcesr.org/workshops/scichar/ > Workshop Presentations

2. SciChar Workshop Mission Next-generation Characterization Tools Grand Battery Science Challenges Atomic and Molecular Understanding and Control Gordon Conference rules no disclosure of information discussed at SciChar

3. Characterization: Central to Every Part of JCESR MATERIALS GENOME Multivalent Intercalation EDL SystemsAnalysisand Translation Cell Designand Prototyping CROSSCUTING SCIENCE Commercial Deployment Chemical Transformation Non-Aqueous Redox Flow TECHNO-ECONOMIC MODELING From Atoms to Electrodes

4. JCESR Targeted Outcomes Achieving Goals For Lasting Legacies • Transformational goals: 5-5-5 • 5 times greater energy density • 1/5 cost • within 5 years $100/kWh 400Wh/kg 400Wh/L 800 W/kg 800 W/L 1000 cycles 80% DoD C/5 15 yrcalendar life EUCAR Transportation • Legacies • Library of fundamental knowledge • Atomic and molecular understanding of battery phenomena • Pre-commercial prototypes for grid and transportation • New paradigm of battery development • Build the battery from the bottom up • Systems-centric • End-to-end integration $100/kWh 95% round-trip efficiency at C/5 rate 7000 cycles C/5 20 yrcalendar life Safety equivalent to a natural gas turbine GRID

5. The JCESR Conceptual Pyramid 5-5-5 Transformational Goals • Library of Fundamental Knowledge • Two Prototypes: Vehicles and Grid • New Paradigm for Battery Research Three Legacies • Chemical Transformation • Phase transformation and juxtaposition • Functional electrolytes • Stable and selective interfaces • Multivalent Intercalation • Mobility in host structures • Mobility across interfaces • Stable and selective interfaces • Non-Aqueous Redox Flow • Novel redox species • Ionic mobility • Interfacial transport • Stable and selective membranes Ten Science Challenges Approach theoretical energy densities at the cell level One Overarching Technology Challenge

6. SciChar Outcomes • Identify 5-7 Grand Science Challenges • Prepare 5-7 Priority Research Directions • Based on quad chart template • Grand Challenge Battery Science and Characterization Report • Executive Summary • Introduction • Grand Battery Science Challenges • Priority Research Directions • Structure • Dynamics • Interfaces • Conclusion • Appendices • Workshop program • Workshop participants • PRD drafts due Wed May 23, 2 PM, before departure • Report intellectual outline (skeleton report) due June 15 • Final draft due June 30 • Breakout leaders responsible for hounding writing teams

7. Battery Science Challenges outer Helmholtz plane (OHP) Electrolyte + Phil Ross Solvated Ions Electrolytes Solvation Desolvation Interactions Motion Interface dynamics ions Chemical reaction electrodes Morphology Intermediate states Reversibility Reaction sites Catalysis Intercalation electrodes Ionic mobility Extent of penetration Uniformity of penetration Role of defects Electrode Yi Cui Flowable electrodes Solutions suspensions Solubility / concentration Viscosity Redox couples Organic species Adsorbed Ion Solid Electrolyte Interphase Formation Composition Structure Cycling dynamics Surface inner Helmholtz plane (IHP) Bulk Organic species structure functionrelationship Degradation Science Why do components fail after cycling? Cycling dynamics NenadMarkovic Characterization and control at atomic and molecular level

8. What is a Grand Battery Science Challenge? A grand challenge is a fundamental problem in battery science or engineering, with broad applications and implications, whose solution would be enabled by the application of next generation characterization tools that could become available in the near future ++ ++ Example Solvation-Desolvation Dynamics What is the solvation shell structure? How does solvation shell affect mobility and stability? What are the interactions among solvation shells? How does de-solvation at the electrode interface control SEI, intercalation and chemical reaction?

9. Guidelines for Priority Research Directions • Next generation characterization tools • Address a Grand Battery Science Challenge • In situ • Time resolved • Multi-modal • May be multi-institutional What do I want to measure that I cannot measure?

10. Priority Research Direction Title of PRD Major Development Challenges Science Grand Challenge Addressed What major experimental/modeling challenges must be overcome? What challenges prevent deploying this technique now? What are promising routes to overcoming the challenges? What unanswered science question will be addressed? What new characterization technique will be developed? Why is this an important science/characterization direction? Characterization Approach Potential Impact How will this PRD advance the frontier of battery science? • What features of x-rays, neutrons, electron microscopy and/or NMR will be employed? • What is the “big idea” of this approach? • How does this approach differ from existing ones? • What new characterization outcomes will be achieved? • Is this approach • In situ? • Time resolved? • Multi-modal? Your name, affiliation, date and email http://www.jcesr.org/workshops/scichar/

11. Images and captions supporting the PRD (high resolution > 300 dpi)

12. Priority Research Direction Format (mirrors template) Title Three sentence summary Grand Science Challenge Characterization Approach Development Challenges Potential Impact High resolution images 3-5 pages Draft due 2 PM Wed May 23

13. Workshop Agenda Today Plenary Talks grand science challenges state of the art characterization tools and challenges Working Lunch/Poster Session 5:00 – 5:45 PM Breakout sessions (brief) Structure Nigel Browning (PNNL), Karena Chapman (ANL), Tony Burrell (ANL) DynamicsMike Simonson (ORNL), Karl Mueller (PNNL), Kevin Zavadil (SNL) InterfacesPaul Fenter (ANL), Jordi Cabana (LBNL) 5:45 PM Breakout chairs - coordination Tomorrow 9 AM Breakout sessions (full) 4 PM Plenary report of Breakout sessions use Priority Research Direction template 5 PM Wrap up 5:20 PM Breakout Chairs meeting Wed 9 AM – 2 PM Writing Teams Draft Priority Research Directions Please take the SciChar survey – we want to know what you think http://www.surveymonkey.com/s/P5THB8Y

14. Follow up to Workshop and Report Organize sessions on PRDs at professional society meetings ACS, ECS, MRS, APS, . . . Working groups collaborate on implementing Priority Research Directions . . .

15. Why Now? computer modeling complex materials Battery Science Phenomena and Materials nanoscale knowledge and tools • A solid foundation in nanoscale science • Space and time resolution for observation at atomic and molecular level • Next steps: in situ, time resolved, multi-modal measurements • Computer modeling of nano- and mesoscale phenomena within reach • Emerging control of complex materials • Complexity = functionality

16. Battery Science: a Mesoscale Drive from the Bottom Up from atoms to electrodes + Constructionist anodes electrolytes cathodes Reductionist solutions suspensions fracture cracks solid-electrolyte interphases solvation Ion mobility ions Hieraarchialmesoscalearlchitectures vortices Cooper pairs mean free path work hardening defect aggregation sedimentary rocks cells life structural defects electron-phonon resistivity superconductivity membranes plastics colloids magnetics domains, hysteresis mechanics phonons electronics insulators - metals polymers solutions chemical bonds periodic lattices atoms