Origin of electrochemical, structural and transport properties in non-aqueous zinc electrolytes

Han, Sang -Don; Rajput, Nav Nidhi; Qu, Xiaohui; Pan, Baofei; He, Meinan; Ferrandon, Magali S.; Liao, Chen; Persson, Kristin A.; Burrell, Anthony K.

doi:10.1021/acsami.5b10024

Title: Origin of electrochemical, structural and transport properties in non-aqueous zinc electrolytes

Journal Article · Thu Jan 14 00:00:00 EST 2016 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.5b10024· OSTI ID:1248374

Han, Sang -Don ^[1]; Rajput, Nav Nidhi ^[2]; Qu, Xiaohui ^[2]; Pan, Baofei ^[1]; He, Meinan ^[3]; Ferrandon, Magali S. ^[1]; Liao, Chen ^[1]; Persson, Kristin A. ^[2]; Burrell, Anthony K. ^[1]

Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Worcester Polytechnic Institute, Worcester, MA (United States)

Through coupled experimental analysis and computational techniques, we uncover the origin of anodic stability for a range of nonaqueous zinc electrolytes. By examination of electrochemical, structural, and transport properties of nonaqueous zinc electrolytes with varying concentrations, it is demonstrated that the acetonitrile-Zn(TFSI) 2 , acetonitrile-Zn(CF 3 SO 3 ) 2 , and propylene carbonate-Zn(TFSI) 2 electrolytes can not only support highly reversible Zn deposition behavior on a Zn metal anode (≥99% of Coulombic efficiency) but also provide high anodic stability (up to ~3.8 V vs Zn/Zn 2+ ). The predicted anodic stability from DFT calculations is well in accordance with experimental results, and elucidates that the solvents play an important role in anodic stability of most electrolytes. Molecular dynamics (MD) simulations were used to understand the solvation structure (e.g., ion solvation and ionic association) and its effect on dynamics and transport properties (e.g., diffusion coefficient and ionic conductivity) of the electrolytes. The combination of these techniques provides unprecedented insight into the origin of the electrochemical, structural, and transport properties in nonaqueous zinc electrolytes.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1248374

Alternate ID(s):: OSTI ID: 1454452

Journal Information:: ACS Applied Materials and Interfaces, Vol. 8, Issue 5; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 161 works

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Title: Origin of electrochemical, structural and transport properties in non-aqueous zinc electrolytes

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