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

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 W₂CS₂ 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

SUBMITTER: Shou H 

PROVIDER: S-EPMC10976595 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature