Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Borodin, Oleg; Olguin, Marco; Ganesh, P.; Kent, Paul R.  C.; Allen, Joshua L.; Henderson, Wesley A.

doi:10.1039/C5CP05121E

Title: Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Journal Article · Fri Jan 01 00:00:00 EST 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C5CP05121E· OSTI ID:1387734

Borodin, Oleg ^[1]; Olguin, Marco ^[1]; Ganesh, P. ^[2]; Kent, Paul R. C. ^[3]; Allen, Joshua L. ^[1]; Henderson, Wesley A. ^[4]

Electrochemistry Branch; RDRL-SED-C; US Army Research Laboratory; Adelphi; USA
Center for Nanophase Materials Sciences; Oak Ridge National Laboratory; Oak Ridge; USA
Center for Nanophase Materials Sciences; Oak Ridge National Laboratory; Oak Ridge; USA; Computer Science and Mathematics Division
Electrochemical Materials & Systems Group; Energy & Environment Directorate; Pacific Northwest National Laboratory (PNNL); Richland; USA

The composition of the lithium cation (Li⁺) solvation shell in mixed linear and cyclic carbonate-based electrolytes has been re-examined using Born–Oppenheimer molecular dynamics and Li⁺(EC)_n(DMC)_mcluster calculations.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: ERKCC61

OSTI ID:: 1387734

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 1; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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solar (fuels)
energy storage (including batteries and capacitors)
hydrogen and fuel cells
electrodes - solar
mechanical behavior
charge transport
materials and chemistry by design
synthesis (novel materials)

Title: Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

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