Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations

Highly‐Cyclable Room‐Temperature Phosphorene Polymer Electrolyte Composites for Li Metal Batteries

“…bulk) as a function of the distance from interface for BP loaded and BP-free electrolytes is presented in Figure 5(e). The density profile of Li + ions displays a strong peak in the interfacial zone compared to the bulk system, similar to that reported for a neat PEO-LiTFSI electrolyte [99] . However, the presence of BP nanosheet results in a lower concentration gradient of Li + ions near the interface (up to ca.…”

In Situ Construction of a LiF‐Enriched Interface for Stable All‐Solid‐State Batteries and its Origin Revealed by Cryo‐TEM

“…[24][25][26][27][28] Considering the ultrahigh reducibility of Li, serious parasitic reactions (e.g., Li reacts with poly(ethylene oxide) (PEO) to form Li 2 O, C 2 H 4 , and H 2 ) inevitably occur at the Li/PEO interface to harm the performances of batteries. [29][30][31][32] Moreover, the Li/ PEO interface may be continuously thickened during the battery operation originated from the repeated reactions between fresh SPE and Li (Figure 1a), resulting in large electrochemical impedance and uneven surface morphology. [27,33,34] These evolutions at the Li/PEO interface will lead to evident capacity fading with the inferior cyclability.…”

Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations

“…While recent years have seen several first-principles studies of the interface between ceramic electrolytes and various electrodes, [22][23][24][25][26][27][28][29][30][31] the corresponding research area for SPEs is virtually unexplored and little is known of how different polymer hosts adhere to and interact with the Li-battery electrodes. In a few examples of classical MD simulations, covering V2O5/PEO, 32 TiO2/PEO 33 and Li-metal/PEO-LiTFSI interfaces, 34 it has been seen that the electrode surface significantly influences polymer structure and density in the interface region, leading to a redistribution of salt and a changed polymer-salt coordination chemistry. The decisive reactivity of the polymer with Li metal has, however, not been possible to study with these classical force field-based methods.…”