Two-Dimensional Transition Metal Phosphides As Cathode Additive in Robust Lithium-Sulfur Batteries

The development of advanced cathode materials able to promote the sluggish redox kinetics of polysulfides is crucial to bringing lithium-sulfur batteries to the market. Herein, two electrode materials: namely, ZrPS and ZrPTe, are identified through screening several hundred thousand compositions in...

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Bibliographic Details
Authors: Zhang, Jie, Yang, Dawei|||0000-0002-3842-8286, Li, Canhuang, Gong, Qianhong, Bi, Wei, Zheng, Xuejiao, Arbiol i Cobos, Jordi|||0000-0002-0695-1726, Li, Shengjun|||0000-0002-0377-6862, Cabot i Codina, Andreu|||0000-0002-7533-3251
Format: article
Publication Date:2024
Country:España
Institution:Universitat Autònoma de Barcelona
Repository:Dipòsit Digital de Documents de la UAB
Language:English
OAI Identifier:oai:ddd.uab.cat:310028
Online Access:https://ddd.uab.cat/record/310028
https://dx.doi.org/urn:doi:10.1021/acs.nanolett.4c01618
Access Level:Open access
Keyword:Lithium-sulfur batteries
Cathode materials
Phosphides
Screening
Designing
Description
Summary:The development of advanced cathode materials able to promote the sluggish redox kinetics of polysulfides is crucial to bringing lithium-sulfur batteries to the market. Herein, two electrode materials: namely, ZrPS and ZrPTe, are identified through screening several hundred thousand compositions in the Inorganic Crystal Structure Database. First-principles calculations are performed on these two materials. These structures are similar to that of the classical MXenes. Concurrently, calculations show that ZrPS and ZrPTe possess high electrical conductivity, promote Li ion diffusion, and have excellent electrocatalytic activity for the Li-S reaction and particularly for the LiS decomposition. Besides, the mechanisms behind the excellent predicted performance of ZrPS and ZrPTe are elucidated through electron localization function, charge density difference, and localized orbital locator. This work not only identifies two candidate sulfur cathode additives but may also serve as a reference for the identification of additional electrode materials in new generations of batteries, particularly in sulfur cathodes.

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