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Supercooled liquid sulfur maintained in three-dimensional current collector for high-performance Li-S batteries.

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TLDR
Light-weight, 3D Ni-based current collector is designed to control the deposition and catalytic conversion of sulfur species toward high-performance Li-S batteries and elucidates the correlation between sulfur state and battery performance, which will advance electrode designs in high-energy Li- S batteries.
Abstract
In lithium-sulfur (Li-S) chemistry, the electrically/ionically insulating nature of sulfur and Li2S leads to sluggish electron/ion transfer kinetics for sulfur species conversion. Sulfur and Li2S are recognized as solid at room temperature, and solid-liquid phase transitions are the limiting steps in Li-S batteries. Here, we visualize the distinct sulfur growth behaviors on Al, carbon, Ni current collectors and demonstrate that (i) liquid sulfur generated on Ni provides higher reversible capacity, faster kinetics, and better cycling life compared to solid sulfur; and (ii) Ni facilitates the phase transition (e.g., Li2S decomposition). Accordingly, light-weight, 3D Ni-based current collector is designed to control the deposition and catalytic conversion of sulfur species toward high-performance Li-S batteries. This work provides insights on the critical role of the current collector in determining the physical state of sulfur and elucidates the correlation between sulfur state and battery performance, which will advance electrode designs in high-energy Li-S batteries.

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Engineering Fe–N Coordination Structures for Fast Redox Conversion in Lithium–Sulfur Batteries

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Synergetic effect of spatially separated dual co-catalyst for accelerating multiple conversion reaction in advanced lithium sulfur batteries

TL;DR: In this article, a dual-functional strategy composed of Fe3O4 nanoparticles/hierarchical porous carbon (Fe 3O4/HPC) cathode and FeP/hPC modified separator is proposed to improve anchoring and catalyzing of polysulfides (LiPS) intermediates, ensure uniform Li2S deposition and reduce the dead sulfur.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.
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