Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry-Reference-Cited by-同舟云学术

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Published:2016 Issue:1 Volume:18 Page:164-175
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Borodin Oleg¹²³⁴⁵,Olguin Marco¹²³⁴⁵,Ganesh P.⁶⁷⁸⁵,Kent Paul R. C.⁶⁷⁸⁵⁹,Allen Joshua L.¹²³⁴⁵,Henderson Wesley A.¹⁰¹¹¹²¹³⁵

Affiliation:

1. Electrochemistry Branch

2. RDRL-SED-C

3. US Army Research Laboratory

4. Adelphi

5. USA

6. Center for Nanophase Materials Sciences

7. Oak Ridge National Laboratory

8. Oak Ridge

9. Computer Science and Mathematics Division

10. Electrochemical Materials & Systems Group

11. Energy & Environment Directorate

12. Pacific Northwest National Laboratory (PNNL)

13. Richland

Abstract

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)_m cluster calculations.

Funder

U.S. Army Research Laboratory

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP05121E

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