MoS2/graphene/MoS2 sandwich structure and Na ion battery capacity prediction method

A technology of mos2-mos2 and prediction methods, applied in the field of physical chemistry, can solve problems such as insufficient theoretical capacity, difficulty in realization, and lack of accuracy

Active Publication Date: 2020-02-28
YANGEN UNIV
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Problems solved by technology

[0005] In view of the deficiencies in the prior art, the purpose of the present invention is to provide a MoS 2 / graphene / MoS 2 Sandwich structure and Na-ion battery capacity prediction method to solve the atomic-scale precision that cannot be achieved by experimental means in the existing technology, and the experimental environment is difficult to realize MoS 2 / graphene / MoS 2 Material synthesis, MoS 2 The theoretical capacity of Na ions in two-dimensional nanolayered materials is not high enough, and the problem of optimal diffusion of Na ions in the material

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[0028] In order to make the technical means, creative features, goals and effects achieved by the present invention easy to understand, the present invention will be further described below in conjunction with specific embodiments.

[0029] see Figure 1-Figure 6 , the present invention provides a MoS 2 / graphene / MoS 2 The scheme of sandwich structure and Na-ion battery capacity prediction method: MoS 2 (space group P63 / mmc) and graphene (space group P63 / mmc) are similar in structure, but their properties are very different, MoS 2 It is an indirect bandgap semiconductor with a bandgap of 1.29eV. It is composed of S-Mo-S sheets acted by weak van der Waals force. How to form a stable structural model between the two must first be determined by calculation. The steps include:

[0030] 1) Preliminary determination of crystal atomic composition ratio: through graphene lattice parameters: MoS 2 Lattice parameters: The interlayer force is a weak van der Waals (VDW) interactio...

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Abstract

The invention discloses a MoS2/graphene/MoS2 sandwich structure and a Na ion battery capacity prediction method, and belongs to the field of physical chemistry. The invention aims to solve problems that in the prior art, experiment measures cannot achieve accuracy of an atomic dimension, an experimental environment is difficult to implement MoS2/graphene/MoS2 material synthesis, theoretical capacity of Na ions of a MoS2 two-dimensional nano layered material is not high enough, and the Na ions cannot be optimally diffused in the material. According to the invention, a bran-new three-layer MoS2/graphene/MoS2 sandwich structure material is constructed by a first principle; a stable structure of the material under a corresponding pressure is calculated for the first time; an optimal interlayerspacing when the structure is stable is obtained; possible electron transfer correlated characteristics of the material are calculated; Na ion embedding/disembedding performance of the material is predicted according to a result of the material; and the result shows that the material can be used as a highly potential Na ion battery (NIB) electrode (negative electrode) material.

Description

technical field [0001] The present invention is a MoS 2 / graphene / MoS 2 The invention relates to a sandwich structure and a method for predicting the capacity of a Na-ion battery, belonging to the field of physical chemistry. Background technique [0002] Two-dimensional (2D) atomic crystals usually have different properties from their three-dimensional (3D) bulk crystals. Graphene was the most studied 2D material in the past few years. For depositional growth, however, the simple chemistry of only C–C bonds may limit its practical application. [0003] As graphene continues to be studied and its derivative two-dimensional layered structures are explored, complex layered materials composed of more than one element may offer new opportunities due to their wide variety of structural components that can be targeted to specific Especially in the interior of two-dimensional layered transition metal-sulfur compounds (structure is very similar to graphite), the movement of d ele...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01R31/378G01R31/387H01M4/36H01M4/58H01M4/62B82Y30/00
CPCB82Y30/00G01R31/378G01R31/387H01M4/366H01M4/5815H01M4/625Y02E60/10
Inventor 温新竹秦少平刘明真杨雪婷
Owner YANGEN UNIV
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