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Panel 3: Cross-Cutting Science

Panel 3: Cross-Cutting Science. Chairs: Andy Gewirth (UIUC) Dan Nocera (MIT) Panelists:. Dan Scherson (Case) Royce Murray (UNC) Reg Penner (Irvine) John Harb (BYU) Larry Curtis (ANL) Henry White (Utah)

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Panel 3: Cross-Cutting Science

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  1. Panel 3: Cross-Cutting Science • Chairs: Andy Gewirth (UIUC) Dan Nocera (MIT) • Panelists: Dan Scherson (Case) Royce Murray (UNC) Reg Penner (Irvine) John Harb (BYU) Larry Curtis (ANL) Henry White (Utah) Hrvoje Petek (Pitt) Greg Baker (MSU) Christian Amatore (Univ. P. et M. Curie Paris 6) Marten denBoer (Queens College) Ralph White (S. Carolina)

  2. Cross cutting panel tasks • Cross-cutting science • Common fundamental challenges • Common tools Cross Cutting Themes: a)      Charge Transfer at Interfaces b)      New Measurement Tools and Techniques c)      Spectroscopy and Structure d)      Electrolytes e)      Large Scale Computation Nanoscience revolution New Materials New Tools • Couple to other panels, find common ground •  ID Out-of-the-box, potentially “disruptive” approaches • What are the most promising areas to investigate?

  3. Charge Transfer at Interfaces TOPICS: Solvent and Electrolyte structure, redox alignment, nanomaterials Issues: Electron transfer/ion insertion and release to and from solid lattices Electrochemical Double layer To what extent does the charge transfer, or ion intercalation kinetics, vary over this interface? Such data would be guides for design of kinetically favored interfaces.

  4. Spectroscopy and Structure TOPICS: Small cluster synthesis, intercalation, cathode materials • Issues: particle density, synthesis, electrodepostion, functionality • Rational design of charge storage devices and structures with optimized elements (storage, conductivity,..) • Mesoporous electrodes with adequate electronic conductivity.

  5. New Measurement Tools at Interfaces TOPICS: Vibrational Spectroscopy, SECM at small dimensions, X-ray spectroscopy on clusters, NMR, mass spectrometry Goal: to produce dynamical and structural information at an electrode surface in real time during an electrochemical reaction

  6. Electrolytes TOPICS: Potential windows, decomposition, interaction with surfaces, conductivity, ionic liquids, designer electrolytes "coupled" systems s and E derived from a single material "uncoupled" systems s and E derived from separate components GOAL: combining very stable redox entities with fluid electrolyte structures, and identifying structures that display usable levels of fluidity and ionic conductivity.

  7. Large Scale Computation Modeling of composites for new electrolytes; interfaces Cycling behavior; safety issues; protective coatings Lithium insertion; diffusion rates; energy barriers in electrode materials Structure and dynamics; ionic conductivity; diffusion rates in electrolytes Phase transitions in electrode materials; Electrochemical properties of electrodes Coordination structures, binding energies; redox potentials in electrolytes potentials for MD Topics: Efficient calculation at every length scale, coupled Electron transfer/ion insertion and release to and from solid lattices

  8. Agenda

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