Designing New Electrolytes for Lithium Ion Batteries Using Superhalogen Anions

  title={Designing New Electrolytes for Lithium Ion Batteries Using Superhalogen Anions},
  author={Ambrish Kumar Srivastava and Neeraj Misra},
  journal={arXiv: Chemical Physics},
Probing the potential of halogen-free superhalogen anions as effective electrolytes of Li-ion batteries: a theoretical prospect from combined ab initio and DFT studies.
When comparing different methods, MP2 was found to be in good agreement with CCSD(T) in the calculation of ΔELi+ and ΔEH2O, which are parameters describing the performance of potential electrolytes, which means MP2 represents a good choice for such calculations, particularly for large potential electrolyte systems wherein C CSD( T) calculations are actually impractical.
Superhalogens as building blocks of a new series of superacids
Strong superacids, such as HSbF6, typically consist of Bronsted/Lewis acid components (e.g., HF/SbF5). Using MP2/6-311++G(d,p) calculations, we propose a new series of superacids by the protonation
Thermodynamic Hydricity of Small Borane Clusters and Polyhedral closo-Boranes †
The HDAMeCN values of closo-boranes are found to directly depend on the coordination number of the boron atom from which hydride detachment and stabilization of quasi-borinium cation takes place.
Protonated MF– (M=Au, Ir, Os, Re, Ta, W) behave as superacids and are building blocks of new class of salt
Novel strong superacids HMF 6 (M=Au, Ir, Os, Re, Ta, W) are proposed and are investigated with the help of DFT/B3LYP method and SDD basis set for 5d transition metals as well as 6-311++G (d) basis


Synthesis of layered LiMnO2 as an electrode for rechargeable lithium batteries
RECHARGEABLE lithium batteries can store more than twice as much energy per unit weight and volume as other rechargeable batteries1,2. They contain lithium ions in an electrolyte, which shuttle back
Superhalogens as building blocks of halogen-free electrolytes in lithium-ion batteries.
Several halogen-free electrolytes are identified among which Li(CB11H12) is shown to have the greatest potential.
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate.
Reductive decomposition mechanisms for ethylene carbonate (EC) molecule in electrolyte solutions for lithium-ion batteries are comprehensively investigated using density functional theory and it is found that a two-electron reduction process indeed takes place by a stepwise path.
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: how does vinylene carbonate play its role as an electrolyte additive?
VC is initially reduced to a more stable intermediate than that from EC reduction, and one possibility is that the reduced VC decomposes to form a radical anion via a barrier of about 20 kcal/mol, which undergoes a series of reactions to give rise to more active film-forming products than those resulting fromEC reduction.
Ab initio investigations on lithium–superhalogen (Li–X) complexes (X = LiF2, BeF3, BF4 and PF6): competition between s-block and p-block anions
In this work, we investigate the formation of Li–X complexes by interaction of Li cation and superhalogen (X) anions belonging to s block (X = LiF2, BeF3) and p block (X = BF4, PF6). We discuss their
Ethylene Sulfite as Electrolyte Additive for Lithium‐Ion Cells with Graphitic Anodes
A liquid organic electrolyte system for lithium-ion cells with graphitic anodes containing the solvents ethylene sulfite (ES) and propylene carbonate (PC) has been studied. Even in additive amounts
Lithium batteries : science and technology
Fundamentals.- Materials Aspects: An Overview.- The Role of Electronic Properties in the Electrochemical Behavior of Intercalation Compounds From a First Principles Vantage Point.- Synthesis of
Use of Chloroethylene Carbonate as an Electrolyte Solvent for a Lithium Ion Battery Containing a Graphitic Anode
An electrolyte system which consists of chloroethylene carbonate and propylene carbonate has been developed for lithium ion batteries containing a graphitic anode. The electrolyte decomposition