Comprehensive scrutiny of surface mechanical parameters of graphyne- based materials for metal-ions and metal-air batteries applications: A perspective and a hybrid atomistic-continuum model

A Azizi and R Momen and S Rezaee and M Hosseini and F Heydarian and AQ Pan, JOURNAL OF ENERGY STORAGE, 74, 109478 (2023).

DOI: 10.1016/j.est.2023.109478

Graphyne family, as a low-dimensional carbon allotrope, is utilized for metal-ion and -air batteries as the anode and cathode materials due to their unique characteristics. These novel carbon nanomaterials can provide more theoretical storage capacity than graphene, while their specific surface mechanical parameters and vibrational frequencies can influence battery performance. However, there needs to be clear information that can explain the effects of these parameters on battery efficiency. In this respect, the influences of the surface elasticity, residual stress, density, vibrational modes, and frequencies of alpha, 8, and gamma-graphyne circular monolayers on anode and cathode materials have been investigated in current research using the hybrid molecular dynamics simulation and modified classical continuum mechanics methods. Concerning metal-ion batteries, the results disclose that the suitability sequence for anode materials can be expressed as gamma- graphyne > graphene > 8-graphyne > alpha-graphyne monolayers. In the case of metal-air batteries, the competence sequence for cathode materials is in the order of gamma-graphyne > beta-graphyne similar to graphene > alpha-graphyne monolayers. Therefore, gamma-graphyne with suitable storage capacity, low volume expansion, good surface elasticity, low surface residual stress, and appropriate specific surface area is the promising anode and cathode material for metal-ion and-air batteries, respectively.

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