Designing New Electrolytes for Lithium Ion Batteries Using Superhalogen Anions

@article{Srivastava2016DesigningNE,
  title={Designing New Electrolytes for Lithium Ion Batteries Using Superhalogen Anions},
  author={Ambrish Kumar Srivastava and Neeraj Misra},
  journal={arXiv: Chemical Physics},
  year={2016}
}
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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.
TLDR
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…
A path to design stronger superacids by using superhalogens
Thermodynamic Hydricity of Small Borane Clusters and Polyhedral closo-Boranes †
TLDR
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.
BHx+ (x = 1–6) clusters: In the quest for superalkali cation with B-core and H-ligands
Oxidization of aromatic heterocyclic molecules with superhalogens
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…
Functionalization of benzene by superhalogens
Superalkali@C 60 -superhalogen: Structure and nonlinear optical properties of a new class of endofullerene complexes
Ionization of NO by superhalogens: DFT and QTAIM approaches
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