Understanding electrochemical systems from the atomic through continuum scale is critical to designing next-generation systems. Integrated experimental and computational approaches are needed to fully understand the multi-scale phenomena of electrochemical systems. A focus on electronic structure and atomic level modeling has provided great insights into the chemistry of electrochemical systems; however, to design better batteries, fuel cells, capacitors, etc., an understanding of how these nano-scale phenomena affect meso- and macro-scale devices is necessary. Likewise, while powerful characterization tools and methods have been developed to experimentally understand these systems, integration with computation is needed to fully utilize the knowledge gained from experiments. In this workshop, the opportunities and challenges of integrating experimental and computational tools across scales will be discussed, including issues of bridging scales, disconnects between experimental data and modeling parameters, and challenges associated with in situ and operando characterization.

Speakers:

Fikile Brushett, Associate Professor, Chemical Engineering, Massachusetts Institute of Technology
Topic: Combining Experiment and Computation to Advance Redox Flow Batteries for Grid Energy Storage

Partha Mukherjee, Professor, Mechanical Engineering, Purdue University
Topic: Electrochemical Physics and Analytics at Scales

David Prendergast, Facility Director, Theory of Nanostructured Materials, Molecular Foundry, Lawrence Berkeley National Laboratory
Topic: Simulating Electrochemically Relevant Interfaces Coupled with X-ray Spectroscopy

Moderated by Emily Ryan, Associate Professor, Mechanical Engineering and Division of Materials Science & Engineering, Boston University

Complex, multiphase interfaces are central to electrochemical systems’ performance and longevity. Transport through interfaces and reactions at interfaces are critical to batteries, fuel cells, electrolyzers, and more. Their dynamic nature combined with the complex chemistry that occurs at interfaces has made the understanding and design of interfaces for electrochemical systems especially challenging. In this workshop, we will discuss the formation of interfaces and interphases and their effects on performance. The discussion will include advances in understanding the physical phenomena at interfaces and the advances that are needed to design better interfaces.

Speakers:

Veronica Augustyn, Associate Professor, Materials Science and Engineering, North Carolina State University
Topic: Electrochemical Energy Storage and Reactivity under Confinement in Layered Materials

Thomas Senftle, Assistant Professor, Chemical and Biomolecular Engineering, Rice University
Topic: Understanding Interfaces in Electrochemical Systems with Atomistic Simulation

Iryna Zenyuk, Associate Professor, Chemical and Biomolecular Engineering, University of California, Irvine
Topic: Electric Double Layers at Catalyst – Electrolyte Interface Understood from Electrokinetic Phenomena

Moderated by Sahar Sharifzadeh, Associate Professor, Department of Electrical and Computer Engineering and Division of Materials Science & Engineering, Boston University

Degradation and failure hinder the long-term operation of electrochemical systems such as batteries, fuel cells, and flow batteries. To design more resilient systems, a thorough understanding of the mechanisms of failure is needed. This includes a fundamental understanding of failure initiation, the dynamics of degradation over time and cycling, and the interaction of complex phenomena. Additionally, development of the tools (experimental and computational) needed to understand the fundamental operation and failure of systems is necessary to design better materials and systems. In this workshop, these challenges will be discussed along with potential avenues to overcome current degradation issues by understanding the role of additives for the design of long-lasting or self-healing systems.

Speakers:

Jeff Dahn, Professor, Physics, Dalhousie University
Topic: Developing Long Lifetime Li-ion Cells

Olga Marina, Energy and Environment Directorate, Pacific Northwest National Laboratory
Topic: High Temperature Electrolysis: Challenges and Opportunities of Hydrogen and Chemicals Production

Dr. S. Elango Elangovan, Vice President of Development, OxEon Energy
Topic: Robust Cathode Material for Solid Oxide Electrolysis Cell

Moderated by Srikanth Gopalan, Associate Professor, Mechanical Engineering and Division of Materials Science & Engineering, Boston University

Future electrochemical systems will need to have higher capacity and power on the device scale than current technologies, combined with wider operating ranges and longer lifecycles, all while using more sustainable and low-cost materials. To reach these goals, novel architectures will be needed from the molecular to the device scale, including the design of organic functional materials and the use of 3D device architectures. The pathways to achieve such advanced architectures require not just compatibilities of the materials found in the device, but also their synthesis and assembly processes. Energy storage in non-traditional architectures and materials will also require a new foundational understanding of the multiscale phenomena that impact and limit their performance, including nanoscale ionic and electronic transport phenomena and electrochemical reactions in confined space. This workshop will discuss promising avenues for advanced energy storage technologies and the challenges that need to be overcome to reach their potential.

Speakers:

Bruce Dunn, Professor, Materials Science and Engineering, University of California, Los Angeles
Topic: Challenges for Electrochemical Systems with Non-Planar Geometries

Amy Prieto, Professor, Chemistry, Colorado State University
Topic: Electrodeposition as a Tool to Enable New Architectures and New Energy Storage Chemistries

V. Sara Thoi, Assistant Professor, Chemistry, Johns Hopkins University
Topic: Tailored Porous Materials for Lithium-Sulfur Batteries

Moderated by Jörg Werner, Assistant Professor, Mechanical Engineering and Division of Materials Science & Engineering, Boston University