High-Throughput Screening of Sulfur Reduction Reaction Catalysts Utilizing Electronic Fingerprint Similarity

Overview

Journal JACS Au

Publisher American Chemical Society

Specialty Chemistry

Date 2024 Apr 1

PMID 38559714

Authors

Hongwei Shou

Quan Zhou

Shiqiang Wei

Hengjie Liu

Haifeng Lv

Xiaojun Wu

Li Song

Affiliations

Soon will be listed here.

Abstract

The catalytic performance is determined by the electronic structure near the Fermi level. This study presents an effective and simple screening descriptor, i.e., the one-dimensional density of states (1D-DOS) fingerprint similarity, to identify potential catalysts for the sulfur reduction reaction (SRR) in lithium-sulfur batteries. The Δ1D-DOS in relation to the benchmark WCS was calculated. This method effectively distinguishes and identifies 30 potential candidates for the SRR from 420 types of MXenes. Further analysis of the Gibbs free energy profiles reveals that MXene candidates exhibit promising thermodynamic properties for SRR, with the protocol achieving an accuracy rate exceeding 93%. Based on the crystal orbital Hamilton population (COHP) and differential charge analysis, it is confirmed that the Δ1D-DOS could effectively differentiate the interaction between MXenes and lithium polysulfide (LiPS) intermediates. This study underscores the importance of the electronic fingerprint in catalytic performance and thus may pave a new way for future high-throughput material screening for energy storage applications.

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