Insights into dynamic molecular intercalation mechanism for Al C battery by operando synchrotron X-ray techniques

Wang, Di Yan; Huang, S.-H.; Liao, Hsiang-Ju; Chen, Yumei; Wang, Shengwen; Kao, Yu-Ting; An, Jiyao; Lee, Yi‐Cheng; Chuang, Cheng‐Hao; Huang, Yu‐Cheng; Lu, Ying‐Rui; Lin, Hong‐Ji; Chou, Hung‐Lung; Chen, Chun-Wei; Lai, Ying‐Huang; Dong, Chung‐Li

doi:10.1016/j.carbon.2019.01.038

Cited by 44 publications

(21 citation statements)

References 42 publications

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“…Then by using DFT-TS method, the AlCl 4 between the graphene layers still maintains the tetrahedral configuration, and the graphite interlayer spacing increases to 8.71Å, as shown in figure 3(b)(c). In previous research, Wang [19] et al observed the tetrahedral coordinated Al between graphene layers through X-ray absorption spectra, which is in good agreement with the tetrahedral configuration AlCl 4 we calculated. This agreement serves as weighty evidence that the DFT-TS method is more accurate in describing the structure of this GICs.…”

Section: The Geometry Of Alcl4 Inserted Into Gicsupporting

confidence: 90%

First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

2020

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There is still controversy on the atomistic configuration of aluminium-ion batteries (AIB) cathode when using first principle calculation based on density functional theory (DFT). We examined the relevant cathodic structures of Al/graphite battery by employing several van der Waals (vdW) corrections. Among them, DFT-TS method was determined to be a better dispersion correction in correctly rendering structural features already found through experiment investigations. The systematic comparison paved the way to the choice of vdW parameters in first principle calculation of graphitic electrode.

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Section: The Geometry Of Alcl4 Inserted Into Gicsupporting

confidence: 90%

First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

2020

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“…On the anode side, Al electrode reacts with AlCl 4− to generate Al 2 Cl 7− and electrons. The same intercalation mechanism of AlCl 4− anion into the graphite layers is further confirmed via in situ synchrotron‐based XRD technique …”

Section: In Situ Xrd In Organic Electrolyte Systemssupporting

confidence: 57%

Lab‐Scale In Situ X‐Ray Diffraction Technique for Different Battery Systems: Designs, Applications, and Perspectives

et al. 2019

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In order to meet the growing demands of electric vehicles and portable devices, the electrochemical performance of rechargeable batteries is required to be further optimized. Above all, it is of vital importance to understand the reaction mechanism of batteries under working states, which requires a direct observation of the complicated reaction process. Thus, in situ X‐ray diffraction (XRD) techniques have been employed in the charge and discharge process to realize real‐time monitoring and provide on‐site information of structural evolutions and phase transitions within electrode materials. In this review, a detailed summary of lab‐scale in situ X‐ray diffraction techniques is given and compared with in situ synchrotron XRD at the same time. First, four typical in situ reaction mechanisms are presented and their distinctive characteristics are introduced in detail. Second, the practical applications of in situ X‐ray diffraction in different battery systems are described with examples after extensive collections. In addition, the design of in situ cells and some noteworthy experimental details in actual testing are also mentioned. Finally, the further development direction of in situ X‐ray diffraction techniques is well prospected.

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“… 32 , 33 Moreover, using the freestanding meso-carbon microbead film cathode, the intercalation process of the PF 6 – anions has been studied experimentally, and stage 1 was achieved at the charging voltage of 5 V. 34 On the other hand, stage 3 was attained with a charging voltage of 2.45 V for AlCl 4 – anions intercalation, and the flexuous graphite was developed for aluminum ion batteries. 35 , 36 While these works gave important understanding of anion intercalation in GICs and DIBs, density-functional theory simulations are useful to provide microscopic understanding and insights which are difficult to obtain by experiments alone. However, many of the previous theoretical works focused on GICs of a single type.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Understanding of the Staging Properties of the Graphite Intercalation Compounds towards Dual-Ion Battery Applications

Zhou

Sit

2020

ACS Omega

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Graphite-based dual-ion batteries are a promising alternative to the lithium-ion batteries for energy storage because of its potentially lower cost, higher voltage, and better safety. Among the most important materials in the dual-ion battery are the graphite and graphite intercalation compounds (GICs), whose properties determine the performance of electrodes. The GICs are formed at both anode and the cathode sides during the charging process in which the graphene sheets and the intercalants are arranged in an ordered way called the staging of GICs. Staging is one of the important structural features of GICs related to the volume expansion of the electrodes, the charging rate, and the capacity of the battery. However, the details of the staging mechanism, such as the structural properties, the electronic structure, and the voltage dependence on the stages are still poorly understood. In this regard, we perform density functional theory studies to explore these issues in GICs. Using staging models, we examine the stability of GICs at different stages of intercalation with a range of species (i.e., Li, Na, K, PF 6 , BF 4 , TFSI, AlCl 4 , and ClO 4 ). We then study the contribution of intercalants to the electronic band structures in GICs. In addition, the voltage profiles of the dual-ion batteries with different intercalation species, intercalation stages, and battery capacities are also analyzed. The present work is important for the better understanding of graphite-based dual-ion batteries and helpful in development of novel energy storage systems.

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Insights into dynamic molecular intercalation mechanism for Al C battery by operando synchrotron X-ray techniques

Cited by 44 publications

References 42 publications

First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

Lab‐Scale In Situ X‐Ray Diffraction Technique for Different Battery Systems: Designs, Applications, and Perspectives

First-Principles Understanding of the Staging Properties of the Graphite Intercalation Compounds towards Dual-Ion Battery Applications

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