2015
DOI: 10.1021/jp510882g
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Abstract: A central challenge in the refinement of lithium-ion batteries is to control cathode-induced oxidative decomposition of electrolyte solvents, such as ethylene carbonate (EC) and dimethyl carbonate (DMC). We study the oxidation potentials of neat EC, neat DMC, and 1:1 mixtures of EC and DMC using the newly developed projection-based embedding method, which we demonstrate to be capable of correcting qualitative inaccuracies in the electronic densities and ionization energies obtained from conventional Kohn−Sham … Show more

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Cited by 53 publications
(68 citation statements)
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References 146 publications
(231 reference statements)
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“…17,33,34 Other solvent-specific errors associated with continuum solvation techniques have also been discussed. 12 In this work, we will only consider type 1 and type 2 solvation. In most cases, one explicit solvent molecule is included.…”
Section: Methodsmentioning
confidence: 99%
See 2 more Smart Citations
“…17,33,34 Other solvent-specific errors associated with continuum solvation techniques have also been discussed. 12 In this work, we will only consider type 1 and type 2 solvation. In most cases, one explicit solvent molecule is included.…”
Section: Methodsmentioning
confidence: 99%
“…43 Note that the DMC solvation value may be underestimated by a small fraction of an electron-volt due to the neglect of the significant quadrupolar solvent contributions in the PCM dielectric continuum treatment, which is specific to this molecule. 12,44 However, F − -binding to ABA in DMC is so much less favorable than in other solvents (Table II) that this small solvation error should not affect the qualitative conclusions below.…”
Section: Survey Of Other Solvent Molecules With Abao Abam Andmentioning
confidence: 98%
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“…© consider not just dipoles for atomic sites, but also quadrupoles in the molecular response to accurately describe common solvent molecules such as dimethyl carbonate (DMC). 33 …”
Section: Jorn and Kumar (Continued From Previous Page)mentioning
confidence: 99%
“…Adaptive QM/MM simulations are especially well suited for this problem, as they allow for flexible description of solvent/ion interactions and the forced localization of redox processes within the QM region. This not the first QM/MM approach to the lithium battery electrolytes, but our codes feature the first framework of its kind . The following two examples are designed to illustrate these features.…”
Section: Running Simulationsmentioning
confidence: 99%