Hydration structures of vanadium/oxovanadium cations in the presence of sulfuric acid: A molecular dynamics simulation study

Zhang, Ning; Yang, Boyun; Huo, Jun; Qi, Wenxu; Zhang, Xiaopeng; Ruan, Xuehua; Bao, Junjiang; He, Gaohong

doi:10.1016/j.ces.2018.10.014

Cited by 28 publications

(3 citation statements)

References 39 publications

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“…Similarly, interconnected tetrahedral and adamantane cages are formed in MOF-808 by coordinating a Zr 6 O 4 (OH) 4 SBU and six trimesic linkers, which composites a hexagonal dominated window (Figure 5c). The triangular window aperture is about 3.5 Å, conferring the framework entrance of MOF-801 with apparent ability in sieving proton over vanadium ion (8.14-8.34 Å, [18] Figure 5d and Table S3, Supporting Information). However, the hexagonal window with a relatively larger aperture of ≈10.1 Å could not fully reject vanadium ions from the proton, as vanadium ions can enter the cavities of MOF-808 through the relatively open hexagonal window.…”

Section: Structure-property Relationshipmentioning

confidence: 99%

Zr‐MOF‐Enabled Controllable Ion Sieving and Proton Conductivity in Flow Battery Membrane

Zhang

et al. 2021

Adv Funct Materials

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Membrane with ordered channels is the key to controlling ion sieving and proton conductivity in flow batteries. However, it remains a great challenge for finely controlling the nanochannels of polymeric membranes. Herein, two types of acid-stable Zr-metal organic framework (MOF-801 and MOF-808) with variable pore structures and channel properties are introduced as fillers into a non-fluorinated sulfonated poly (ether ether ketone) (SPEEK). The membrane incorporated with MOF-801 of a smaller triangular window (≈3.5 Å) successfully translates the molecular sieving property into the flow battery membrane, resulting in enhanced coulombic efficiency (98.5-99.2%) at 40-120 mA cm −2 compared with the pristine SPEEK membrane (97.1-98.5%). In contrast, more protophilic internal interconnected channels of MOF-808 yield faster proton highway, leading to a significant increase of voltage efficiency (93.7-84.1%) at 40-120 mA cm −2 compared with the pristine SPEEK membrane (91.7-78.9%). By regulating the ion sieving and proton conductivity, MOF-801/MOF-808 binary composite membrane exhibits synchronously improved performance in the vanadium redox flow battery system. The revealed structure-property relationship in the Zr-MOFs-based membranes provides a general guideline to design new proton exchange membranes with ordered channels for flow battery application.

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Section: Structure-property Relationshipmentioning

confidence: 99%

Zr‐MOF‐Enabled Controllable Ion Sieving and Proton Conductivity in Flow Battery Membrane

Zhang

et al. 2021

Adv Funct Materials

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“…Lennard-Jones parameters for V III and SO 4 2À ions and their partial charges were taken from the previous works and are presented in Table S1. † [58][59][60] The TIP3P water model 61 was applied for each simulation. The simulation of metallogel was carried out in the NPT ensemble (at P ¼ 1 bar), and the pressure was controlled by the Langevin piston extendible along each axis with a decay period of 200 fs.…”

Section: àmentioning

confidence: 99%

A V(iii)-induced metallogel with solvent stimuli-responsive properties: structural proof-of-concept with MD simulations

et al. 2021

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“…[36] The introduction of a tortuous path for ion transport through the separator affects both ion conductivity and vanadium diffusivity. However, the hydration shell of the vanadium ions is larger than the one of the protons, [39] thus the permeation of vanadium ions through the barrier is the most affected, allowing an improvement in the selectivity that overcomes a possible proton conductivity reduction.…”

Section: Introductionmentioning

confidence: 99%

Development of a Vanadium Redox Flow Battery Operating with Thin Membrane Coupled with a Highly Selective and Stable Silica‐Based Barrier Layer

Cecchetti,

Ebaugh,

Bonville

et al. 2024

Energy Tech

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Vanadium redox flow battery (VRFB) is a very promising solution for large‐scale energy storage, but some technical issues need to be addressed. Crossover, i.e., the undesired permeation of vanadium ions through the cell separator, causes capacity loss and self‐discharge. Low‐cost and highly selective separators are thus required to improve the competitiveness of this technology. This work investigates the use of silica nanoparticles in an innovative selective layer to improve membrane selectivity and reduce its thickness. 1.5 μm thick barrier layers composed of 1100EW Nafion ionomer with silica (≈3–13 nm diameter) and Vulcan XC‐72R (≈40 nm) nanoparticles in different proportions are directly deposited on 50 μm thick Nafion membranes. The barrier layer composed only of silica nanoparticles reduces the self‐discharge due to crossover by 5 times and increases the average efficiency of the battery. Finally, during more than 1000 h of operation, the barrier layer on a 25 μm Nafion membrane demonstrates excellent stability, working with a constant coulombic efficiency higher than 99% and a capacity decay rate comparable with a thicker Nafion membrane, thus enabling the use of thinner membranes in VRFB, allowing an estimated 8% stack costs reduction with respect to NR212.

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Hydration structures of vanadium/oxovanadium cations in the presence of sulfuric acid: A molecular dynamics simulation study

Cited by 28 publications

References 39 publications

Zr‐MOF‐Enabled Controllable Ion Sieving and Proton Conductivity in Flow Battery Membrane

Zr‐MOF‐Enabled Controllable Ion Sieving and Proton Conductivity in Flow Battery Membrane

A V(iii)-induced metallogel with solvent stimuli-responsive properties: structural proof-of-concept with MD simulations

Development of a Vanadium Redox Flow Battery Operating with Thin Membrane Coupled with a Highly Selective and Stable Silica‐Based Barrier Layer

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