<i>Ab initio</i>investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries

Lacivita, Valentina; Wang, Yan; Bo, Shou‐Hang; Ceder, Gerbrand

doi:10.1039/c8ta10498k

Cited by 123 publications

(136 citation statements)

References 83 publications

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“…The first step at 1.90 V vs. Na + /Na coincides with the computationally predicted oxidative stability limit of NaBH 4 (~1.9 V vs. Na + /Na). 35,36 Note that this value is significantly lower than the oxidative stability of NaBH 4 -based SSEs (>6 V vs. Na + /Na) previously measured at much higher scan rates without carbon addition (e.g. 1 and 50 mV s −1 ).…”

Section: Resultsmentioning

confidence: 67%

Electrochemical Oxidative Stability of Hydroborate-Based Solid-State Electrolytes

Asakura

Duchêne

Kühnel

et al. 2019

ACS Appl. Energy Mater.

107

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We report a robust methodology based on linear sweep voltammetry to determine experimentally the electrochemical oxidative stability of hydroborate-based solid-state electrolytes for all-solid-state batteries. To accelerate kinetics and improve the sensitivity to decomposition, we explore different solid-state electrolyte/carbon composites and employ a low scan rate of 10 μV s −1. Using LiBH 4 as a model system, we show that proper selection of the conductive carbon and its ratio in the composite are important for an accurate determination of the intrinsic oxidative stability. This method is robust with respect to the choice of the current collector material and the ionic conductivity of the solid-state

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Section: Resultsmentioning

confidence: 67%

Electrochemical Oxidative Stability of Hydroborate-Based Solid-State Electrolytes

Asakura

Duchêne

Kühnel

et al. 2019

ACS Appl. Energy Mater.

107

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“…In addition to the compositions listed above, we also considered materials that are stable against Mg metal 24,26 (potential anode coatings) and analogous chemistries that have been employed in Li-systems (e.g., Li-Nb oxides). [18][19][20][21][22] Although prior studies have demonstrated [27][28][29][30] that the lack of Mg (or multivalent) mobility in several structures relates to a combination of stronger electrostatic interactions of a 2+ charge with its surrounding anion environment (versus 1+ charge of monovalent ions) and strong coordination preferences, 17,25,[31][32][33][34] Mg mobility has not been rigorously quantified yet for potential coating chemistries.…”

Section: Introductionmentioning

confidence: 99%

Ionic Transport in Potential Coating Materials for Mg Batteries

2019

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A major bottleneck for the development of Mg batteries is the identification of liquid electrolytes that are simultaneously compatible with the Mg-metal anode and high-voltage cathodes. One strategy to widen the stability windows of current nonaqueous electrolytes is to introduce protective coating materials at the electrodes, where coating materials are required to exhibit swift Mg transport. In this work, we use a combination of first-principles calculations and ion-transport theory to evaluate the migration barriers for nearly 27 Mg-containing binary, ternary, and quaternary compounds spanning a wide chemical space. Combining mobility, electronic band gaps, and stability requirements, we identify MgSiN 2 , MgI 2 , MgBr 2 , MgSe, and MgS as potential 1 arXiv:1907.03320v1 [cond-mat.mtrl-sci]

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“…Recently, material explorations using computational screening have assisted in the identification of promising candidates using high-throughput material databases based on first principles calculations. [24][25][26][27] Promising materials were identified for coatings at the interface of solid electrolytes, 28,29 cathode materials, [30][31][32][33][34] anode materials, 35,36 solid-state electrolyte, 37 Mg battery electrolytes, 38 photo-catalysts, 39 and fuel cell electrodes. 40 Our earlier works also presented novel and promising anode materials for SIBs using high-throughput screening.…”

Section: Introductionmentioning

confidence: 99%

Computational screening of anode materials for potassium‐ion batteries

Kim

et al. 2019

Int J Energy Res

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Summary Potassium ion batteries (PIBs) are promising alternatives to Li‐ion batteries due to the abundance of potassium. However, the development of PIBs is in its early stages, and only a few anode materials have been reported. Herein, we explored anode materials for PIBs using high‐throughput computational screening. The alloying and conversion reactions of prospective anode materials were investigated using the Materials Project database. Grand potential diagrams were obtained to examine the reaction potential and theoretical capacity of the anode materials. Calculation results indicated that P, As, Si, and Sb anodes exhibited high theoretical capacities. In addition, the screening results revealed that phosphides generally exhibit a lower reaction potential compared with those of sulfides and oxides. A total of 18 binary compounds that exhibited a high theoretical capacity and a low reaction potential (greater than 450 mAh/g and 0.7 V) were identified as promising anode materials for PIBs. In particular, ZnP2, CuP2, SiP, NiP3, CoP3, V3S4, Nb3S5, Bi2O3, and Ga2O3 exhibited high theoretical capacities.

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Ab initioinvestigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries

Abstract: Calculated voltage stability window of selected Na oxides.

Cited by 123 publications

References 83 publications

Electrochemical Oxidative Stability of Hydroborate-Based Solid-State Electrolytes

Electrochemical Oxidative Stability of Hydroborate-Based Solid-State Electrolytes

Ionic Transport in Potential Coating Materials for Mg Batteries

Computational screening of anode materials for potassium‐ion batteries

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