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REPORT OF THE BASIC RESEARCH NEEDS WORKSHOP problem persists, and there is a critical need to develop a stable and functional solid-electrolyte interphase that can withstand mechanical volume expansion and contraction. a 0.6 0.5 0.4 0.3 0.2 0.1 0.0 b 0.6 0.5 0.4 0.3 0.2 0.1 0.0 d 0.0 -0.1 -0.2 -0.3 -0.4 -0.5 -0.6 c e 0.0 -0.1 -0.2 -0.3 -0.4 -0.5 0 200 400 600 800 Time (sec) 0 200 400 600 800 Time (sec) -0.6 0 200 400 600 800 Time (sec) 0.0 -0.1 -0.2 -0.3 -0.4 -0.5 -0.6 0 200 400 600 800 Time (sec) f 0.6 0.5 0.4 0.2 0.1 0.0 0 200 400 600 800 Time (sec) 0 200 400 600 800 Time (sec) Figure 3.4.2. Operando video microscopy illustrating correlation between the morphological evolution of Li metal and galvanostatic voltage traces. From Ref. 25. The extreme reactivity of Li metal anode surfaces has also been examined with ab initio molecular dynamics simulations and density functional theory. This study includes analysis of solvent and salt decompositions in concentrated solutions,34-36 the consequences of highly interconnected battery chemistries,37,38 and the effect of artificial solid-electrolyte interphase layers.39 The combination of in situ advanced characterization techniques with ab initio methods40 is a promising avenue for integrating insights and obtaining a more complete picture of complex interfacial phenomena. A Better Understanding Starts at the Atomic and Molecular Level: The use of first-principles computations to characterize electrode/electrolyte interfaces is beginning to receive increasing attention within the community. This section briefly reviews activities in two vibrant areas: interfaces with lithium and the electrical double layer in capacitor systems. Electronic structure and atomistic force-field models have been used to investigate the chemistry at the electrode-electrolyte interface. Quantum chemical methods have been applied to elucidate solid-electrolyte interphase reactions since the early 2000s.41 These studies provided the potential energy pathways for decomposition of the main organic carbonate solvents, including the prediction of most of the solid-electrolyte interphase products that were previously or later discovered with experimental techniques. However, the surface effects were incorporated much later42 and have now become routine in the analysis of electrode/ electrolyte interfaces. Ab initio molecular dynamics simulations have given new insights into the initial stages of solid-electrolyte interphase formation on lithiated silicon anodes (Figure 3.4.3) at varying degrees of lithiation, emulating different states of charge. 43,44 They have been also applied to characterizing reaction mechanisms of complex electrolytes 45,46 and side reactions, such as cation dissolution at the cathode/electrolyte interface.38 First-principles-constrained density functional theory calculations have shown great value in estimating the electron tunneling rate between an electrode and a solvent molecule across an insulating oxide layer and other related phenomena at electrochemical interfaces.47 The stability of the solid-electrolyte interphase products has also been investigated by density functional theory and ab initio molecular dynamics methods.48,49 Thus, current electronic structure methods can examine the thermodynamics of surface chemistry and can look at small local models of the interaction of the surface with the electrolyte. Recent development of methods that marry electronic structure of the local electrode/electrolyte description with a continuum model of the electrolyte beyond the first 2-3 layers holds some promise to capture chemistry in this interfacial region. Classical force-field models can better handle longer range behavior, allowing for examination of ion distributions and the impact of electric fields on electrolyte structure.50 However, reactive processes such as ion association/dissociation and surface reaction are poorly captured by most classical force fields, and reactive force fields51 typically include charge equilibration schemes where handling the charged interface is a challenge. 118 PANEL 4 REPORT Voltage (V) Voltage (V) Voltage (V) Voltage (V) Voltage (V) Voltage (V)PDF Image | Next Generation Electrical Energy Storage
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