Scaling relations for the interactions between curved graphene sheets in water

Kumar, Sonal; Rama, Prasad; Panwar, Ajay S.

doi:10.1039/c7cp05005d

Cited by 5 publications

(4 citation statements)

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“…While only the separation distance between the two graphene sheets was varied, all other degrees of freedom of the graphene sheets (including translations and rotations) were frozen for the thermodynamic perturbation calculations. More details of our implementation of thermodynamic perturbation for the evaluation of PMF between graphene sheets can be found in our previous publications. ,, The calculated free energy profiles of these systems are shown in Figure c.…”

Section: Resultsmentioning

confidence: 99%

“…The CHARMM force field was used to model all interatomic interactions, and the TIP3P model was used to describe water molecules. The detailed description of the simulation setup and the method adopted are provided in the Supporting Information of Section S1, and the same information discussed extensively can be found in publications from our group. − …”

Section: Simulation Methodsmentioning

confidence: 99%

“…More details of our implementation of thermodynamic perturbation for the evaluation of PMF between graphene sheets can be found in our previous publications. 42,43,47 The calculated free energy profiles of these systems are shown in Figure 4c.…”

Section: Simulation Methodsmentioning

confidence: 99%

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Tunable Energy Barrier for Intercalation of a Carbon Nanotube into Graphene Nanosheets: A Molecular Dynamics Study of a Hybrid Self-Assembly

et al. 2019

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Molecular dynamics (MD) simulations were utilized to explore the energetics of formation of a graphene−carbon nanotube (CNT) hybrid in an aqueous environment, resulting from the intercalation of a single-walled CNT into a gallery defined by two parallel graphene sheets. It was found that the formation of a graphene− CNT hybrid can be divided into three processes involving (a) exfoliation of graphene sheets by repulsive interactions, (b) intercalation of a CNT into the graphene gallery associated with an activation energy barrier, and (c) spontaneous self-assembly/association of constituent CNT and graphene sheets driven by hydrophobic interactions or electrostatic attraction, leading to the formation of a three-dimensional hybrid. In contrast with pristine graphene sheets, ionic functionalization makes graphene sheets more hydrophilic and enhances their exfoliation in water, resulting in a significant lowering of the CNT intercalation barrier by nearly 150 kcal/mol. The simulations predict that the lowest intercalation barriers would arise for cases where both the energetic cost for graphene exfoliation and steric repulsions between the incoming CNT and graphene sheets are the lowest. Once the CNT moves past the barrier, its further incorporation into the graphene gallery is spontaneous and is assisted by strong hydrophobic interactions between the CNT and graphene surfaces. The most stable hybrid complex was observed when the CNT and graphenes are functionalized with oppositely charged ionic groups.

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Section: Resultsmentioning

confidence: 99%

Section: Simulation Methodsmentioning

confidence: 99%

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Tunable Energy Barrier for Intercalation of a Carbon Nanotube into Graphene Nanosheets: A Molecular Dynamics Study of a Hybrid Self-Assembly

et al. 2019

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“…Never‐theless, Wang et al showed an exceptionally fast charging time of 110 s for this material, obtaining a discharge capacity of 60 mAh g −1 at a rate of 2 A g −1 (Figure b). To obtain an improved capacity by allowing deep insertion of Al 3+ , modified forms of graphene may aid as they have in the past for other materials …”

Section: Aqueous Rechargeable Electrodes For Al‐ion Storagementioning

confidence: 99%

Progress in Rechargeable Aqueous Zinc‐ and Aluminum‐Ion Battery Electrodes: Challenges and Outlook

Verma

Kumar

Manalastas

et al. 2018

Advanced Sustainable Systems

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www.advsustainsys.comion-based chemistries exclusively. Though few reviews document electrode materials and their performances for rechargeable aqueous Zn-and Al-ion batteries, [23,[25][26][27] a comprehensive understanding of ion storage mechanisms remains poorly enunciated. We believe the key to successful implementation of MV-ion batteries requires a simultaneous understanding of various elemental chemistries, in context with each other. Here, we summarize reported electrochemical reactions for Zn-ion and Al-ion electrodes. We compare activation mechanisms for ion transport and the role of water in various crystal lattices, and analyze specific challenges for electrode materials such as limited cation mobility, spontaneous dissolution, poor cycling, O 2 interaction, untoward proton/hydronium coinsertion, ineffective electrode-electrolyte interface formation, and current-collector corrosion. We illustrate how these challenges are dependent on some of the battery design parameters, with an aim to find optimized solutions or alternative strategies to increase the viability of Zn-ion aqueous batteries (ZIABs) and Al-ion aqueous batteries (AIABs) in BESS. Aqueous Rechargeable Electrodes for Zn-Ion StorageIn this review, we discuss rechargeable electrodes which can insert Zn 2+ ions. Since, electrodes for zinc-nickel batteries, [28,29] alkaline Zn-MnO 2 batteries, [30,31] or the hybrid zinc aqueous batteries, [32] store other ions (and not Zn 2+ ), we do not discuss these systems here. Majority of the literature for ZIAB electrodes spans various polymorphs of manganese dioxide, [33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] vanadium compounds, [49][50][51][52][53][54][55][56][57][58][59][60][61] and hexacyanoferrates, [62][63][64][65] and we discuss few Zn 2+ storage mechanisms for these electrodes. Additionally, we also highlight key similarities, missing links in the reaction mechanism, and the role of water, if any. 2.

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Additive-Driven Interfacial Engineering of Aluminum Metal Anode for Ultralong Cycling Life

et al. 2022

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Rechargeable Al batteries (RAB) are promising candidates for safe and environmentally sustainable battery systems with low-cost investments. However, the currently used aluminum chloride-based electrolytes present a significant challenge to commercialization due to their corrosive nature. Here, we report for the first time, a novel electrolyte combination for RAB based on aluminum trifluoromethanesulfonate (Al(OTf)3) with tetrabutylammonium chloride (TBAC) additive in diglyme. The presence of a mere 0.1 M of TBAC in the Al(OTf)3 electrolyte generates the charge carrying electrochemical species, which forms the basis of reaction at the electrodes. TBAC reduces the charge transfer resistance and the surface activation energy at the anode surface and also augments the dissociation of Al(OTf)3 to generate the solid electrolyte interphase components. Our electrolyte's superiority directly translates into reduced anodic overpotential for cells that ran for 1300 cycles in Al plating/stripping tests, the longest cycling life reported to date. This unique combination of salt and additive is non-corrosive, exhibits a high flash point and is cheaper than traditionally reported RAB electrolyte combinations, which makes it commercially promising. Through this report, we address a major roadblock in the commercialization of RAB and inspire equivalent electrolyte fabrication approaches for other metal anode batteries.

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Scaling relations for the interactions between curved graphene sheets in water

Cited by 5 publications

References 38 publications

Tunable Energy Barrier for Intercalation of a Carbon Nanotube into Graphene Nanosheets: A Molecular Dynamics Study of a Hybrid Self-Assembly

Tunable Energy Barrier for Intercalation of a Carbon Nanotube into Graphene Nanosheets: A Molecular Dynamics Study of a Hybrid Self-Assembly

Progress in Rechargeable Aqueous Zinc‐ and Aluminum‐Ion Battery Electrodes: Challenges and Outlook

Additive-Driven Interfacial Engineering of Aluminum Metal Anode for Ultralong Cycling Life

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