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REPORT OF THE BASIC RESEARCH NEEDS WORKSHOP and mechanical origins of hot spots where solid-electrolyte interphase fracture and dendrite nucleation occur? Another important direction concerns stable solid-electrolyte interphase formation. How can good tolerance to volume change occurring from charging and discharging be achieved without compromising electrical contact properties or mechanical integrity? Also, how can the solid-electrolyte interphase be designed to prevent such effects as gas formation, and how can ionic conductivity be maintained throughout the changes in volume? To address these issues, new research directions are needed that lead to the interfacial assembly of functional components with precisely controlled structures. One opportunity here is computational design that guides the synthesis of new interfacial ion-conducting materials to accommodate the change of volume. Rational Discovery of Smart Materials and Architectures: The transfer of electrons and ions at the electrode/ electrolyte interface challenges first principles and atomistic modeling approaches, and significant advancement remains necessary to allow such modeling to guide rational design. At the interface, electrode charge and electrolyte countercharge are distributed at a length scale that challenges first-principles methods. Studying bond-breaking and -forming reactions, involving both electron and ion transfer, necessitates the use of electronic structure methods that can accurately capture the energetics of the processes involved. However, directly incorporating the effect of potential while reactivity is changing, coupled with the complexity of the electrode and electrolyte microstructures, poses new challenges. These challenges leave an opportunity for developing new, integrated approaches with the combined advantages of electronic structure and force-field modeling to simulate the dynamic and reactive behavior of electrochemical interfaces. Such models would find application in investigating interfacial ion transfer in battery components and interfaces, solid-electrolyte interphase formation, electrocatalytic reactions in regenerative fuel cell systems, and surface chemistry in pseudocapacitors. Beyond current approaches, computational strategies could be directed into multimodal inverse design, where a collection of functionalities is targeted not only to identify materials, but also architectures that are composed of assemblies of individual materials. The ultimate goal is to provide detailed guidance to synthetic efforts, which will require further development of multiscale models and experimental in situ monitoring of materials evolution under both synthesis and operation conditions, as well as novel algorithms to describe environment-dependent atomistic structures of multicomponent interfacial phases. Machine-learning and data mining approaches combined with refined experimentation and first-principles modeling to generate consistent and broad databases are highly promising approaches to achieve these objectives. 90 Computational strategies to treat ion insertion into amorphous electrodes, together with genetic algorithms describing interfaces with variable electron and ion counts, are beginning to emerge. Coupling of these and related strategies to growing databases of electrode/electrolyte surface structures will permit development of general predictions of potential-dependent interfacial structures. As an example, a grand canonical genetic algorithm91 has recently been developed that permits identification of ordered phases of two-dimensional materials with fixed chemical potentials. These and other algorithms should be extended to provide unbiased searches of configurational space of near-surface structures resulting from ion insertion (or removal) at variable chemical potentials. It would be crucial also to identify history-dependent aspects of these processes that would lead to novel structures at different insertion (removal) rates or to hysteresis between insertion and removal processes. Such phenomena are common in battery components and are not understood. 3.4.3 IMPACT The following impact is possible from pursuing the basic research described above: ☐ Rational design and synthesis of materials and architectures yielding energy-dense, long lasting, and safer electrodes (and thus much improved energy storage devices). ☐ Rational design and synthesis of materials and architectures addressing volume expansions and making electrodes self-healing and resilient (and thus much improved energy storage devices). ☐ Greater understanding of reaction mechanisms leading to point failure at the mesoscale level. This will enable design of new classes of energy-relevant materials with orders of magnitude improvements in durability. 124 PANEL 4 REPORTPDF Image | Next Generation Electrical Energy Storage
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