Electrolytic Solvation Effects in Fluoroethylene Carbonate 
and Trifluoropropylene Carbonate: A Comparative Study Based on First-Principles Calculation

Kushwaha, Anoop Kumar; Jena, Sushri Soumya; Sahoo, Madhusmita; Nayak, Saroj K.

doi:10.1007/s11664-020-08601-0

Cited by 4 publications

(4 citation statements)

References 51 publications

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“…Good compatibility between the electrodes and the electrolyte enhances the electrode material’s performance and the overall performance of AMIBs, for example, in LIBs, most of the electrolytes consist of organic solvents (e.g., ethylene carbonate, dimethyl carbonate, fluorinated carbonate, etc.) and lithium salts such as LiPF 6 , LiBF 4 , LiClO 4 , LiAsF 6 , LiN(SO 2 F) 2 , and LiFePO 4 . − All these electrolytes (except LiFePO 4 ) contain halogens that are toxic and unsafe at high potentials. , Furthermore, LiPF 6 decomposes to PF 5 and LiF, which subsequently form HF and PF 3 O after hydrolysis. , Additionally, LiBF 4 has an inferior ability to create SEI at the graphite anode. , LiClO 4 sometimes becomes explosive, whereas LiAsF 6 is poisonous; LiN(SO 2 F) 2 corrodes the cathode and reduces the efficiency . Similarly, halogen-free LiFePO 4 suffers from the memory effect, that is, it continuously loses the usable capacity following repeated charging, reducing the working voltage .…”

Section: Introductionmentioning

confidence: 99%

Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries

Kushwaha

Jena

et al. 2022

J. Phys. Chem. C

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Developing safe, efficient, low-cost, and high-voltage rechargeable alkali metal (Li, Na, and K) ion batteries (AMIBs) is a research topic of great interest. One of the major challenges in this regard is the design of halogen-free solid-state electrolytes with fast ion conductivity and large electrochemical stability window. Using density functional theory, we have systematically studied the structure and properties of electrolytes based on modified boranes, YB n–1H n – (Y = C, Si; n = 5–14) anions, and their respective alkali metal salts, that is, MYB n–1H n (M = Li, Na, K) as potential candidates. Among all the materials studied, the alkali metal salt composed of SiB11H12 – anion is found to be the best candidate. With the vertical detachment energy (VDE = 6.34 eV) and anionic size (1623.62 Bohr3), SiB11H12 – anion surpasses the properties of CB11H12 – anion (VDE = 6.02 eV, and anionic size = 1547.93 Bohr3), which was earlier found to be a superior electrolyte for Li-, Na-, and Mg-ion batteries. Deeper insights into the stability, bonding, and electronic structure of these systems are obtained by analyzing the natural bond charge, anion volume, and binding energies of the MYB n–1H n (M = Li, Na, K) salts. In moving from Li → Na → K salts, νM+–B frequency mode shows a red shift for the corresponding M+–B bond and an increase in the average d M+–B bond length, resulting a reduction in the binding energy. Furthermore, charge analysis shows that the charge on C in MCB11H12 is negative (∼−0.66), while that on Si in MSiB11H12 is positive (∼+1.05), altering the charge distribution on B atoms. In short, this study suggests that MYB11H12-type compounds have the potential for being safe, nontoxic, and halogen-free high-voltage electrolytes for AMIBs.

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Section: Introductionmentioning

confidence: 99%

Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries

Kushwaha

Jena

et al. 2022

J. Phys. Chem. C

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“…Hou et al illustrated that FEC played a key role in the adjustment of Li + solvation structure and formation of protective solid electrolyte interphase (SEI) composition, thus contributing to the rational design of high voltage electrolytes 60 . Kushwaha et al 61 used first‐principles calculations to compare the structure, electronic, thermochemical, and solvation properties of FEC and TFPC solvated Li + . The results show that the solvation energy of TFPC is better than that of FEC, which is in good agreement with the experimental solvation energy order.…”

Section: Electrolyte Modification Strategiesmentioning

confidence: 99%

Research progress in failure mechanisms and electrolyte modification of high‐voltage nickel‐rich layered oxide‐based lithium metal batteries

Liu,

Hu,

et al. 2024

InfoMat

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High‐voltage nickel (Ni)‐rich layered oxide‐based lithium metal batteries (LMBs) exhibit a great potential in advanced batteries due to the ultra‐high energy density. However, it is still necessary to deal with the challenges in poor cyclic and thermal stability before realizing practical application where cycling life is considered. Among many improved strategies, mechanical and chemical stability for the electrode electrolyte interface plays a key role in addressing these challenges. Therefore, extensive effort has been made to address the challenges of electrode‐electrolyte interface. In this progress, the failure mechanism of Ni‐rich cathode, lithium metal anode and electrolytes are reviewed, and the latest breakthrough in stabilizing electrode‐electrolyte interface is also summarized. Finally, the challenges and future research directions of Ni‐rich LMBs are put forward.image

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“…to produce the electrolyte for LIB. [13,14] Similarly, the electrolytes of NIB and KIB contain sodium salt (NaPF 6 , NaBF 4 , NaClO 4 , NaTF, NaTFSi, and NaFSi) and potassium salt (KPF 6 , KClO 4 , and KFSi), respectively. These salts decompose at high voltages and consequently show poor cycling stability.…”

Section: Introductionmentioning

confidence: 99%

Colossal Stability of SiB₁₁(BO)₁₂⁻: An Implication as Potential Electrolyte in High‐Voltage Alkali‐ion Battery

et al. 2023

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High‐voltage alkali metal‐ion batteries (AMIBs) require a non‐hazardous, low‐cost, and highly stable electrolyte with a large operating potential and rapid ion conductivity. Here, we have reported a halogen‐free high‐voltage electrolyte based on SiB11(BO)12−. Because of the weak π‐orbital interaction of −BO as well as the mixed covalent and ionic interaction between SiB11‐cage and −BO ligand, SiB11(BO)12− has colossal stability. SiB11(BO)12− possesses extremely high vertical detachment energy (9.95 eV), anodic voltage limit (∼10.05 V), and electrochemical stability window (∼9.95 V). Furthermore, SiB11(BO)12− is thermodynamically stable at high temperatures, and its large size allows for faster cation movement. The alkali salts MSiB11(BO)12 (M=Li, Na, and K) are easily dissociated into ionic components. Electrolytes based on SiB11(BO)12− greatly outperform commercial electrolytes. In short, SiB11(BO)12−‐based compound is demonstrated to be a high‐voltage electrolyte for AMIBs.

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Electrolytic Solvation Effects in Fluoroethylene Carbonate and Trifluoropropylene Carbonate: A Comparative Study Based on First-Principles Calculation

Cited by 4 publications

References 51 publications

Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries

Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries

Research progress in failure mechanisms and electrolyte modification of high‐voltage nickel‐rich layered oxide‐based lithium metal batteries

Colossal Stability of SiB₁₁(BO)₁₂⁻: An Implication as Potential Electrolyte in High‐Voltage Alkali‐ion Battery

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Electrolytic Solvation Effects in Fluoroethylene Carbonate and Trifluoropropylene Carbonate: A Comparative Study Based on First-Principles Calculation

Cited by 4 publications

References 51 publications

Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries

Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries

Research progress in failure mechanisms and electrolyte modification of high‐voltage nickel‐rich layered oxide‐based lithium metal batteries

Colossal Stability of SiB11(BO)12−: An Implication as Potential Electrolyte in High‐Voltage Alkali‐ion Battery

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Colossal Stability of SiB₁₁(BO)₁₂⁻: An Implication as Potential Electrolyte in High‐Voltage Alkali‐ion Battery