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

Azizi，Alireza1; Momen，Roya2; Rezaee，Sasan3; Hosseini，Mohammad4; Heydarian，Farshad5; Pan，Anqiang1

2023-12-25

10.1016/j.est.2023.109478

Journal of Energy Storage   影响因子和分区

2352-152X

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 α, β, and γ-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 γ-graphyne > graphene > β-graphyne > α-graphyne monolayers. In the case of metal-air batteries, the competence sequence for cathode materials is in the order of γ-graphyne > β-graphyne ∼ graphene > α-graphyne monolayers. Therefore, γ-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.

Anode Battery Cathode Graphyne Hybrid simulation-theoretical model

SCI ; EI

英语

通讯

WOS:001110837200001

20234515034155

Anodes ; Continuum mechanics ; Elasticity ; Graphene ; Metal ions ; Molecular dynamics ; Monolayers ; Residual stresses ; Secondary batteries ; Specific surface area ; Surface stress

Metallurgy:531.1 ; Secondary Batteries:702.1.2 ; Electron Tubes:714.1 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Mechanics:931.1

2-s2.0-85175802614

Scopus

1.State Key Laboratory of Powder Metallurgy,School of Materials Science & Engineering,Central South University,Changsha,Hunan,410083,China
2.Department of Chemistry,Shenzhen Grubbs Institute,Southern University of Science and Technology,Shenzhen,518055,China
3.Department of Physics and Energy Engineering,Amirkabir University of Technology,Tehran,159163-4311,Iran
4.Department of Mechanical Engineering,University of Hormozgan,Bandar Abbas,Iran
5.Islamic Azad University Central Tehran Branch (IAUCTB),Iran

Azizi，Alireza,Momen，Roya,Rezaee，Sasan,et al. 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[J]. Journal of Energy Storage,2023,74.

Azizi，Alireza,Momen，Roya,Rezaee，Sasan,Hosseini，Mohammad,Heydarian，Farshad,&Pan，Anqiang.(2023).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.Journal of Energy Storage,74.

Azizi，Alireza,et al."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".Journal of Energy Storage 74(2023).