Differential electrochemical mass spectrometry (DEMS) for batteries

Shi, Boyu; Liu, Kewei; Lee, Eungje; Liao, Chen

doi:10.1088/978-0-7503-2682-7ch5

Cited by 4 publications

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“…We perform online electrochemical mass spectroscopy (OEMS), a kind of differential electrochemical mass spectroscopy (DEMS), to detect gaseous byproducts of MIB electrolyte decomposition in situ . DEMS is a useful tool for instantaneous and quantitative detection of gaseous species evolved from solution during electrochemical testing, , and it has previously been used to quantitatively diagnose the gaseous species generated during LIB cycling. − However, DEMS has not been extensively applied to study gas evolution in MIBs. Due to the limited understanding of electrolyte decomposition in MIBs, spectroscopic interpretation for MIBs is more challenging than that for LIBs.…”

Section: Introductionmentioning

confidence: 99%

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

et al. 2023

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Out-of-equilibrium electrochemical reaction mechanisms are notoriously difficult to characterize. However, such reactions are critical for a range of technological applications. For instance, in metal-ion batteries, spontaneous electrolyte degradation controls electrode passivation and battery cycle life. Here, to improve our ability to elucidate electrochemical reactivity, we for the first time combine computational chemical reaction network (CRN) analysis based on density functional theory (DFT) and differential electrochemical mass spectroscopy (DEMS) to study gas evolution from a model Mg-ion battery electrolytemagnesium bistriflimide (Mg(TFSI)2) dissolved in diglyme (G2). Automated CRN analysis allows for the facile interpretation of DEMS data, revealing H2O, C2H4, and CH3OH as major products of G2 decomposition. These findings are further explained by identifying elementary mechanisms using DFT. While TFSI– is reactive at Mg electrodes, we find that it does not meaningfully contribute to gas evolution. The combined theoretical–experimental approach developed here provides a means to effectively predict electrolyte decomposition products and pathways when initially unknown.

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Section: Introductionmentioning

confidence: 99%

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

et al. 2023

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“…DEMS is a useful tool for instantaneous and quantitative detection of gaseous species evolved from solution during electrochemical testing, 29,30 and it has previously been used to quantitatively diagnose the gaseous species generated during LIB cycling. [31][32][33] However, DEMS has not been extensively applied to study gas evolution in MIBs. Due to the limited understanding of electrolyte decomposition in MIBs, spectroscopic interpretation is more challenging than in LIBs.…”

Section: Introductionmentioning

confidence: 99%

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Spotte-Smith

Blau

Barter

et al. 2023

Preprint

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Out-of-equilibrium electrochemical reaction mechanisms are notoriously difficult to characterize. However, such reactions are critical for a range of technological applications. For instance, in metal-ion batteries, spontaneous electrolyte degradation controls electrode passivation and battery cycle life. Here, to improve on our ability to elucidate electrochemical reactivity, we for the first time combine computational chemical reaction network (CRN) analysis based on density functional theory (DFT) and differential electrochemical mass spectroscopy (DEMS) to study gas evolution from a model Mg- ion battery electrolyte — magnesium bistriflimide (Mg(TFSI)2) dissolved in diglyme (G2). Automated CRN analysis allows for facile interpretation of DEMS data, revealing H2O, C2H4, and CH3OH as major products of G2 decomposition. These findings are further explained by identifying elementary mechanisms using DFT. While TFSI– is reactive at Mg electrodes, we find that it does not meaningfully contribute to gas evolution. The combined theoretical-experimental approach developed here provides a means to effectively predict electrolyte decomposition products and pathways when initially unknown.

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“…DEMS is a useful tool for instantaneous and quantitative detection of gaseous species evolved from solution during electrochemical testing, 29,30 and it has previously been used to quantitatively diagnose the gaseous species generated during lithium-ion battery cycling. [31][32][33] In order to explain and interpret OEMS data in MIBs, we computationally construct and analyze a chemical reaction network (CRN) describing electrolyte decomposition and SEI formation at the Mg plating potential. Using a recently developed method, 34 we automatically identify potential CRN products, as well as reaction pathways to form those products.…”

Section: Introductionmentioning

confidence: 99%

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Spotte-Smith

Blau

Barter

et al. 2023

Preprint

View full text Add to dashboard Cite

Out-of-equilibrium electrochemical reaction mechanisms are notoriously difficult to characterize. However, such reactions are critical for a range of technological applications. For instance, in metal-ion batteries, spontaneous electrolyte degradation controls electrode passivation and battery cycle life. Here, to improve on our ability to elucidate electrochemical reactivity, we combine computational chemical reaction network (CRN) analysis based on density functional theory (DFT) and differential electrochemical mass spectroscopy (DEMS) to study gas evolution from a model Mg-ion battery electrolyte - magnesium bistriflimide (Mg(TFSI)2) dissolved in diglyme (G2). Automated CRN analysis allows for the facile interpretation of DEMS data, revealing H2O, C2H4, and CH3OH as major products of G2 decomposition. These findings are further explained by identifying elementary mechanisms using DFT. While TFSI- is reactive at Mg electrodes, we find that its decomposition does not meaningfully contribute to gas evolution. The combined theoretical-experimental approach developed here provides a means to elucidate electrolyte reactivity, improving our ability to predict decomposition products and pathways when initially unknown.

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Differential electrochemical mass spectrometry (DEMS) for batteries

Cited by 4 publications

References 0 publications

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

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