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
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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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