Atomic Insights into the S Poisoning Effects of Single-Atom Catalysts in Li-S Batteries.
ACS Omega
; 8(48): 45348-45357, 2023 Dec 05.
Article
en En
| MEDLINE
| ID: mdl-38075752
ABSTRACT
Here, we paved a new way to evaluate the susceptibility of M-N4-based single-atom catalysts (SACs) to sulfur poisoning in Li-S batteries. The strong binding strength of M-S in Ti-N4- and V-N4-based SACs is attributed to the high bond order, pronounced d-p hybridization, and differential charge density. However, overly strong binding strength of M-S can create a high energy barrier that prevents the detachment of covered S atoms and induces sulfur poisoning. This can significantly impede the exposure of catalysts to residual reactants during subsequent charge-discharge cycles. Moreover, the sulfur poisoning will dramatically depress the overall catalytic performance of the SACs during the subsequent charge-discharge process, indicating that some compromise should be made between the high catalytic performance and the sulfur poisoning in designing SACs for Li-S batteries.
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ACS Omega
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2023
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Article