Larry E. Rush Jr., N.A.W. Holzwarth

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Presentation transcript:

Computational Study of Ideal Electrolyte/Anode Interface for Na3SbS4/Na Larry E. Rush Jr., N.A.W. Holzwarth Department of Physics, Wake Forest University, Winston-Salem, NC 27109 *Thanks to Zach Hood from Georgia Tech and ORNL for introducing us to this system $$ NSF grant DMR-1507942 3/14/2017 APS March Meeting 2017

Outline Na-ion electrolytes for all-solid-state Na-ion batteries Motivation behind studying Na3SbS4 Computational Methods Results Conclusions 3/14/2017 APS March Meeting 2017

Na-ion Electrolytes Abundant (geopolitically-neutral & cheap) ↑ size of Na ions = ↑ intercalation w.r.t. Li ions (higher reversibility)* Cost-effective large-scale grid storage (option for Morocco’s energy initiative?) High energy density * https://ceder.berkeley.edu/research-areas/na-ion-battery-materials-design-and-discovery// 3/14/2017 APS March Meeting 2017

Why Na3SbS4? Similar to Na3PSe41 Air-stable & high ionic conductivity2,3,4 𝐸 𝑎 =0.20 𝑒𝑉 at 25⁰C4 1. Ceder et al., Chem. Mater., 28, pp. 252-258 (2016) 2. Wang et al., Angew. Chem., 55, pp. 8551-8555 (2016) 3. Zhang et al., Adv. Sci., 3, pg. 1600089 (2016)$$$$$$ 4. Banerjee et al., Angew. Chem., 55, pp. 9634-9638 (2016) 3/14/2017 APS March Meeting 2017

Methodology Density functional theory with local-density approximation (LDA) Projector Augmented Wave (PAW) formalism PAW basis and projector functions generated by ATOMPAW1 Quantum Espresso software package2 Density of States calculations Nudged Elastic Band (NEB) calculations3 1. Holzwarth et al., Computer Physics Communications, 135, pg. 329 (2001) 2. Giannozzi et al., J. Phys.: Cond. Mat., 21, pg. 395592 (2009) $$$$$$$$$$ 3. Henkleman et al., J. Chem. Phys., 113, pp. 9901-9904 (2001)$$$$$$$$$$$$ 3/14/2017 APS March Meeting 2017

Results Low temperature phase Na3SbS4 (space group P 𝟒 21 c) 2b 8e 2a 4d Wyckoff labels Sb S Na Na Atoms 3/14/2017 APS March Meeting 2017

Results σ = 𝑪 𝑻 𝒆 − 𝑬𝒂 𝒌𝑻 𝑬 𝒂 ≈ 𝑬 𝒎 Ball-and-stick model for Na3SbS4 NEB calculations σ = 𝑪 𝑻 𝒆 − 𝑬𝒂 𝒌𝑻 𝑬 𝒂 ≈ 𝑬 𝒎 𝑬 𝒎 ≈𝟎.𝟏 𝒆𝑽 a-axis a-axis c-axis 𝑬 𝒎 ≈𝟎.𝟎𝟓 𝒆𝑽 2b 8e 2a 4d Wyckoff labels Sb S Na Na Atoms 3/14/2017 APS March Meeting 2017

Results Interface Properties Initial Na3SbS4/Na interface Final Na3SbS4/Na interface Na Na Na2S? Na3SbS3? Sb S Na (110) Na3SbS4 (110) Na3SbS4 3/14/2017 APS March Meeting 2017

Results Initial Na3SbS4/Na interface Final Na3SbS4/Na interface 3/14/2017 APS March Meeting 2017 Na3SbS3? Na2S?

Density of States (DOS) Results Density of States (DOS) Bulk materials DOS (110) Na3SbS4/Na interface (110) Na3SbS4/Na interface DOS Na Na2S? Sb S Na Na3SbS3? Na3SbS4 3/14/2017 APS March Meeting 2017

Bulk Na3SbS3 (space group P 21 3) Results Bulk Na3SbS3 (space group P 21 3) a a a 4a 12b 4a 4a 4a Wyckoff labels Sb S Na Na Na Atoms 3/14/2017 APS March Meeting 2017

Results Ball-and-stick model for Na3SbS3 NEB calculations 1 2 1 2 𝑬 𝒎 ≈𝟎.𝟒 𝒆𝑽 1 Wyckoff labels 4a 12b 4a 4a 4a 1 2 3 3/14/2017 Atoms Sb S Na Na Na APS March Meeting 2017

Conclusions Na3SbS4 has Em ≈ 0.05 eV for a-axis migration Na3SbS4 is reactive to Na Na3SbS3 & Na2S form at the Na3SbS4/Na interface (based on DOS) Pure Na3SbS3 has Em ≈ 0.4 eV 3/14/2017 APS March Meeting 2017

Acknowledgements This work was supported by NSF grant DMR-1507942. Computations were performed on the Wake Forest University HPC DEAC Cluster. Special thanks to Prof. Natalie Holzwarth Thank you for your attention! 3/14/2017 APS March Meeting 2017