First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode Design
The Li-S battery is exceptionally appealing as an alternative candidate beyond Li-ion battery technology due to its promising high specific energy capacity. However, several obstacles (e.g., polysulfides’ dissolution, shuttle effect, high volume expansion of cathode, etc.) remain and thus hinder the...
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| Format: | Article |
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MDPI AG
2022-01-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/15/1/390 |
| _version_ | 1797499018863968256 |
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| author | Jake A. Klorman Qing Guo Kah Chun Lau |
| author_facet | Jake A. Klorman Qing Guo Kah Chun Lau |
| author_sort | Jake A. Klorman |
| collection | DOAJ |
| description | The Li-S battery is exceptionally appealing as an alternative candidate beyond Li-ion battery technology due to its promising high specific energy capacity. However, several obstacles (e.g., polysulfides’ dissolution, shuttle effect, high volume expansion of cathode, etc.) remain and thus hinder the commercialization of the Li-S battery. To overcome these challenges, a fundamental study based on atomistic simulation could be very useful. In this work, a comprehensive investigation of the adsorption of electrolyte (solvent and salt) molecules, lithium sulfide, and polysulfide (Li<sub>2</sub>S<i><sub>x</sub></i> with 2 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>≤</mo><mi>x</mi><mo>≤</mo></mrow></semantics></math></inline-formula> 8) molecules on the amorphous Al<sub>2</sub>O<sub>3</sub> atomic layer deposition (ALD) surface was performed using first-principles density functional theory (DFT) calculations. The DFT results indicate that the amorphous Al<sub>2</sub>O<sub>3</sub> ALD surface is selective in chemical adsorption towards lithium sulfide and polysulfide molecules compared to electrolytes. Based on this work, it suggests that the Al<sub>2</sub>O<sub>3</sub> ALD is a promising coating material for Li-S battery electrodes to mitigate the shuttling problem of soluble polysulfides. |
| first_indexed | 2024-03-10T03:42:28Z |
| format | Article |
| id | doaj.art-636fc6351a924c8e92728f5a96b49196 |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-10T03:42:28Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-636fc6351a924c8e92728f5a96b491962023-11-23T11:29:55ZengMDPI AGEnergies1996-10732022-01-0115139010.3390/en15010390First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode DesignJake A. Klorman0Qing Guo1Kah Chun Lau2Department of Physics and Astronomy, California State University Northridge, Northridge, Los Angeles, CA 91330, USADepartment of Chemistry, Washington State University, Pullman, WA 99163, USADepartment of Physics and Astronomy, California State University Northridge, Northridge, Los Angeles, CA 91330, USAThe Li-S battery is exceptionally appealing as an alternative candidate beyond Li-ion battery technology due to its promising high specific energy capacity. However, several obstacles (e.g., polysulfides’ dissolution, shuttle effect, high volume expansion of cathode, etc.) remain and thus hinder the commercialization of the Li-S battery. To overcome these challenges, a fundamental study based on atomistic simulation could be very useful. In this work, a comprehensive investigation of the adsorption of electrolyte (solvent and salt) molecules, lithium sulfide, and polysulfide (Li<sub>2</sub>S<i><sub>x</sub></i> with 2 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>≤</mo><mi>x</mi><mo>≤</mo></mrow></semantics></math></inline-formula> 8) molecules on the amorphous Al<sub>2</sub>O<sub>3</sub> atomic layer deposition (ALD) surface was performed using first-principles density functional theory (DFT) calculations. The DFT results indicate that the amorphous Al<sub>2</sub>O<sub>3</sub> ALD surface is selective in chemical adsorption towards lithium sulfide and polysulfide molecules compared to electrolytes. Based on this work, it suggests that the Al<sub>2</sub>O<sub>3</sub> ALD is a promising coating material for Li-S battery electrodes to mitigate the shuttling problem of soluble polysulfides.https://www.mdpi.com/1996-1073/15/1/390Li-S batterypolysulfidesALDfunctional electrodesselective adsorption |
| spellingShingle | Jake A. Klorman Qing Guo Kah Chun Lau First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode Design Energies Li-S battery polysulfides ALD functional electrodes selective adsorption |
| title | First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode Design |
| title_full | First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode Design |
| title_fullStr | First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode Design |
| title_full_unstemmed | First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode Design |
| title_short | First-Principles Study of Amorphous Al<sub>2</sub>O<sub>3</sub> ALD Coating in Li-S Battery Electrode Design |
| title_sort | first principles study of amorphous al sub 2 sub o sub 3 sub ald coating in li s battery electrode design |
| topic | Li-S battery polysulfides ALD functional electrodes selective adsorption |
| url | https://www.mdpi.com/1996-1073/15/1/390 |
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