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Sodium Superionic Conductors Based on Clusters

Journal Article · · ACS Applied Materials and Interfaces
 [1];  [1]
  1. Virginia Commonwealth University, Richmond, VA (United States)
+ Show Author Affiliations
Owing to the high abundance and low cost of sodium (Na), Na-based rechargeable batteries hold great potential for large-scale applications in the future energy industry. However, as key component of the battery electrolyte, only a few Na-based superionic conductors can reach the ionic conductivity comparable to that of liquid or gel electrolytes. Here, we provide a guideline for the development of cluster-based Na-rich antiperovskite superionic conductors using computational studies. With a selected cluster ion BCl4–, we are able to achieve high-room-temperature Na-ionic conductivity over 10–3 S/cm and low activation energies below 0.2 eV in the antiperovskite crystals Na3S(BCl4) and Na3S(BCl4)0.5I0.5. In addition, these materials have large bandgaps and favorable mechanical properties. Here, a comprehensive study of the stability and formation energy of these materials further illustrates possible routes for their synthesis. New insights into the conduction mechanism of these cluster-based superionic conductors are provided, including the cooperative motion of Na ions and the significant reduction of the migration barrier due to the changing orientation of the cluster ion.
Research Organization:
Virginia Commonwealth University, Richmond, VA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
Grant/Contract Number:
AC02-05CH11231; EE0008865; FG02-96ER45579
OSTI ID:
2532491
Alternate ID(s):
OSTI ID: 1543697
Journal Information:
ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 1 Vol. 11; ISSN 1944-8244
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (9)

Table 1(p. 5)table Table 1
Fig. 1(p. 6)figure Fig. 1
Fig. 2(p. 7)figure Fig. 2
Fig. 3(p. 10)figure Fig. 3
Fig 4(p. 13)figure Fig 4
Fig. 5(p. 17)figure Fig. 5
Fig. 6(p. 19)figure Fig. 6
Fig. 7(p. 21)figure Fig. 7
Table 2(p. 22)table Table 2

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Related Subjects

25 ENERGY STORAGE
antiperovskite
cluster ions
electrical conductivity
energy
ionic conductivity
low activation energy
materials
mechanical property
quasi rigid unit modes
sodium-ion battery
solid electrolyte
superionic conductivity