Metal-N4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study

Developing highly efficient anchoring materials to suppress sodium polysulfides (NaPSs) shuttling is vital for the practical applications of sodium sulfur (Na-S) batteries. Herein, we systematically investigated pristine graphene and metal-N4@graphene (metal = Fe, Co, and Mn) as host materials for s...

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Bibliographic Details
Published in:Nanomaterials (Basel, Switzerland) Switzerland), 2021-05, Vol.11 (5), p.1197
Main Authors: Yang, Kaishuai, Liu, Dayong, Sun, Yiling, Qian, Zhengfang, Zhong, Shengkui, Wang, Renheng
Format: Article
Language:English
Subjects:
Adsorption
anchoring materials
Batteries
Carbon
Cathodes
Chemical bonds
Electrolytes
Energy
Experiments
First principles
first-principles theory
Graphene
Iron
Lithium
Manganese
metal-N4@Graphene
Metals
Na-S battery
shuttling effect
Sodium
Sodium sulfide
Sodium sulfur batteries
Sulfur
Transition metals
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Summary:Developing highly efficient anchoring materials to suppress sodium polysulfides (NaPSs) shuttling is vital for the practical applications of sodium sulfur (Na-S) batteries. Herein, we systematically investigated pristine graphene and metal-N4@graphene (metal = Fe, Co, and Mn) as host materials for sulfur cathode to adsorb NaPSs via first-principles theory calculations. The computing results reveal that Fe-N4@graphene is a fairly promising anchoring material, in which the formed chemical bonds of Fe-S and N-Na ensure the stable adsorption of NaPSs. Furthermore, the doped transition metal iron could not only dramatically enhance the electronic conductivity and the adsorption strength of soluble NaPSs, but also significantly lower the decomposition energies of Na2S and Na2S2 on the surface of Fe-N4@graphene, which could effectively promote the full discharge of Na-S batteries. Our research provides a deep insight into the mechanism of anchoring and electrocatalytic effect of Fe-N4@graphene in sulfur cathode, which would be beneficial for the development of high-performance Na-S batteries.
ISSN:2079-4991
2079-4991
DOI:10.3390/nano11051197