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functional theory or quantum chemistry (possibly coupled to implicit solvent methods for modeling chemical/ electrochemical reactions, charge transfer, and spectroscopy), and continuum models of transport and chemo- mechanical coupling at interfaces. In this section, the focus is on recent, select developments not covered in previous reviews.26,27 The recent, technologically driven surge of interest in theoretical electrochemistry is leveraging advanced tools of computational modeling and simulations. This use of theory is often driven by the need to explain experimental observations, but in so doing misses opportunities to provide guidance about improvements or even fundamental breakthroughs. Likewise, the most recently advanced computational tools (i.e., those based on atomistic or first-principles approaches) are usually applied to simulate specific systems, whereas the fundamental level of the theory, due to its prosaic (more than century old) character concerning classical topics such as ion transport or electron transfer, is left underestimated despite the fact that at that level there is much to be revisited and revised. This state gives rise to a mismatch between the goals and tools. In essence, the aim of theory is to provide: ☐ Fundamental limits or characteristics of the processes relevant for the electrochemistry (time and length scales, factors or windows of electrochemical stability, redox potentials, and the maximum energy/work that can be stored/gained); ☐ The limits of applicability of the theoretical models (applicable to dilute or concentrated solutions, expressed with respect to concentration vs. activity; mean-field approaches vs. many-body models or the role of correlations; equilibrium vs. non-equilibrium thermodynamics; different regimes of electron/proton transfer, etc.); and ☐ The hierarchy of models designed to describe specific phenomena (phenomenological Newman-like models, Marcus theory of adiabatic electron transfer in outer-sphere reactions, etc.). In the recent literature, especially works dealing with the atomistic description of interfaces, those aspects not well formulated might make the outputs somewhat open to interpretation when compared with experiment. By nature (or historically), the key parameters (“descriptors”) used to define the fundamental limits of the electrochemical systems are determined in the frameworks of classical thermodynamics or classical/quantum statistical mechanics operating with continuum equations. Due to the more recent trend towards atomistic simulations of specific systems of interest, the fundamental aspects become elusive, and much of what was developed earlier is either forgotten or not used. Specifically, the continuum description of interfaces (including electrochemical ones) has been well developed in the framework of stochastic hydrodynamics28 and classical DFT.29 Fluids with particles (ions) interacting via short- and long-range (Coulomb) potentials were extensively studied in the 1960s.30 In addition, a series of non-equilibrium kinetic equations of ionized plasma (solvated ions) was derived. Regimes were isolated wherein, due to dynamical effects, the Debye screening potential is no longer valid to describe the evolution of the system. Continuum theories are of particular interest for modeling electrochemical interfaces, because when applied in concert with atomistic description/simulations, they allow for establishing the limiting characteristics of molecular setups and for avoiding time-consuming equilibration of slow molecular subsystems of the electrochemical interface. They can also be used to revisit the basic and universally applied assumptions of equilibrium thermodynamics, thus benefiting both fundamental science and technologically relevant applications. Interfacial charge transfer kinetics in liquid electrolytes requires fundamental understanding of desolvation processes and ion mobility at the electrolyte/electrode interface. Force-field based molecular simulations have determined the structure and dynamics of various electrolyte SEI EC:DMC/LiPF6 NEXT GENERATION ELECTRICAL ENERGY STORAGE Figure 3.2.5. Simulating the SEI to analyze transport barriers. The structure and dynamics of the electrolyte (EC:DMC/LiPF6) at an electrified interface was studied and the activation energy computed for the desolvation of Li+. From Ref. 33. PANEL 2 REPORT 97PDF Image | Next Generation Electrical Energy Storage
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