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

ABSTRACT: 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.

SUBMITTER: Yang K

PROVIDER: S-EPMC8147385 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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

Yang Kaishuai K Liu Dayong D Sun Yiling Y Qian Zhengfang Z Zhong Shengkui S Wang Renheng R

Nanomaterials (Basel, Switzerland) 20210501 5

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 fo ...[more]

PMID: 34062796

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Project description:Na-ion batteries (NIBs) are emerging as promising energy storage devices for large-scale applications. Great research efforts are devoted to design new effective NIB electrode materials, especially for the anode side. A hybrid 2D heterojunction with graphene and MoS2 has been recently proposed for this purpose: while MoS2 has shown good reversible capacity as a NIB anode, graphene is expected to improve conductivity and resistance to mechanical stress upon cycling. The most relevant processes for the anode are the intercalation and diffusion of the large Na ion, whose complex mechanisms are determined by the structural and electronic features of the MoS2/graphene interface. Understanding these processes and mechanisms is crucial for developing new nanoscale anodes for NIBs with high performances. To this end, here we report a state-of-the-art DFT study to address (a) the structural and electronic properties of heterointerfaces between the MoS2 monolayers and graphene, (b) the most convenient insertion sites for Na, and (c) the possible diffusion paths along the interface and the corresponding energy barrier heights. We considered two MoS2 polymorphs: 1T and 3R. Our results show that 1T-MoS2 interacts more strongly with graphene than 3R-MoS2. In both cases, the best Na host site is found at the MoS2 side of the interface, and the band structure reveals a proper n-type character of the graphene moiety, which is responsible for electronic conduction. Minimum-energy paths for Na diffusion show very low barrier heights for the 3R-MoS2/graphene interface (<0.25 eV) and much higher values for its 1T counterpart (∼0.7 eV). Analysis of structural features along the diffusion transition states allows us to identify the strong coordination of Na with the exposed S atoms as the main feature hindering an effective diffusion in the 1T case. These results provide new hints on the physicochemical details of Na intercalation and diffusion mechanisms at complex 2D heterointerfaces and will help further development of advanced electrode materials for efficient NIBs.

Dataset Information

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

Publications

Metal-N<sub>4</sub>@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study.

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