Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries
Lithium-sulfur (Li-S) batteries are promising next-generation energy storage technologies due to their high theoretical energy density, environmental friendliness, and low cost. However, low conductivity of sulfur species, dissolution of polysulfides, poor conversion from sulfur reduction, and lithi...
| Main Authors: | , , , , , , , , , , , , |
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| Format: | Journal Article |
| Language: | English |
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AMER CHEMICAL SOC
2020
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| Online Access: | http://purl.org/au-research/grants/arc/DP150102044 http://hdl.handle.net/20.500.11937/90996 |
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| author | Zhou, G. Zhao, Shiyong Wang, T. Yang, S.Z. Johannessen, B. Chen, H. Liu, C. Ye, Y. Wu, Y. Peng, Y. Liu, C. Jiang, San Ping Zhang, Q. Cui, Y. |
| author_facet | Zhou, G. Zhao, Shiyong Wang, T. Yang, S.Z. Johannessen, B. Chen, H. Liu, C. Ye, Y. Wu, Y. Peng, Y. Liu, C. Jiang, San Ping Zhang, Q. Cui, Y. |
| author_sort | Zhou, G. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Lithium-sulfur (Li-S) batteries are promising next-generation energy storage technologies due to their high theoretical energy density, environmental friendliness, and low cost. However, low conductivity of sulfur species, dissolution of polysulfides, poor conversion from sulfur reduction, and lithium sulfide (Li2S) oxidation reactions during discharge-charge processes hinder their practical applications. Herein, under the guidance of density functional theory calculations, we have successfully synthesized large-scale single atom vanadium catalysts seeded on graphene to achieve high sulfur content (80 wt % sulfur), fast kinetic (a capacity of 645 mAh g-1 at 3 C rate), and long-life Li-S batteries. Both forward (sulfur reduction) and reverse reactions (Li2S oxidation) are significantly improved by the single atom catalysts. This finding is confirmed by experimental results and consistent with theoretical calculations. The ability of single metal atoms to effectively trap the dissolved lithium polysulfides (LiPSs) and catalytically convert the LiPSs/Li2S during cycling significantly improved sulfur utilization, rate capability, and cycling life. Our work demonstrates an efficient design pathway for single atom catalysts and provides solutions for the development of high energy/power density Li-S batteries. |
| first_indexed | 2025-11-14T11:35:56Z |
| format | Journal Article |
| id | curtin-20.500.11937-90996 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:35:56Z |
| publishDate | 2020 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-909962023-05-15T00:00:35Z Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries Zhou, G. Zhao, Shiyong Wang, T. Yang, S.Z. Johannessen, B. Chen, H. Liu, C. Ye, Y. Wu, Y. Peng, Y. Liu, C. Jiang, San Ping Zhang, Q. Cui, Y. Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Single-atom catalysts lithium-sulfur batteries catalytic conversion graphene density functional theory simulation LITHIUM POLYSULFIDES OXIDATION HOSTS Single-atom catalysts catalytic conversion density functional theory simulation graphene lithium−sulfur batteries Lithium-sulfur (Li-S) batteries are promising next-generation energy storage technologies due to their high theoretical energy density, environmental friendliness, and low cost. However, low conductivity of sulfur species, dissolution of polysulfides, poor conversion from sulfur reduction, and lithium sulfide (Li2S) oxidation reactions during discharge-charge processes hinder their practical applications. Herein, under the guidance of density functional theory calculations, we have successfully synthesized large-scale single atom vanadium catalysts seeded on graphene to achieve high sulfur content (80 wt % sulfur), fast kinetic (a capacity of 645 mAh g-1 at 3 C rate), and long-life Li-S batteries. Both forward (sulfur reduction) and reverse reactions (Li2S oxidation) are significantly improved by the single atom catalysts. This finding is confirmed by experimental results and consistent with theoretical calculations. The ability of single metal atoms to effectively trap the dissolved lithium polysulfides (LiPSs) and catalytically convert the LiPSs/Li2S during cycling significantly improved sulfur utilization, rate capability, and cycling life. Our work demonstrates an efficient design pathway for single atom catalysts and provides solutions for the development of high energy/power density Li-S batteries. 2020 Journal Article http://hdl.handle.net/20.500.11937/90996 10.1021/acs.nanolett.9b04719 English http://purl.org/au-research/grants/arc/DP150102044 http://purl.org/au-research/grants/arc/DP180100568 http://purl.org/au-research/grants/arc/DP180100731 AMER CHEMICAL SOC fulltext |
| spellingShingle | Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Single-atom catalysts lithium-sulfur batteries catalytic conversion graphene density functional theory simulation LITHIUM POLYSULFIDES OXIDATION HOSTS Single-atom catalysts catalytic conversion density functional theory simulation graphene lithium−sulfur batteries Zhou, G. Zhao, Shiyong Wang, T. Yang, S.Z. Johannessen, B. Chen, H. Liu, C. Ye, Y. Wu, Y. Peng, Y. Liu, C. Jiang, San Ping Zhang, Q. Cui, Y. Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries |
| title | Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries |
| title_full | Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries |
| title_fullStr | Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries |
| title_full_unstemmed | Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries |
| title_short | Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries |
| title_sort | theoretical calculation guided design of single-atom catalysts toward fast kinetic and long-life li-s batteries |
| topic | Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Single-atom catalysts lithium-sulfur batteries catalytic conversion graphene density functional theory simulation LITHIUM POLYSULFIDES OXIDATION HOSTS Single-atom catalysts catalytic conversion density functional theory simulation graphene lithium−sulfur batteries |
| url | http://purl.org/au-research/grants/arc/DP150102044 http://purl.org/au-research/grants/arc/DP150102044 http://purl.org/au-research/grants/arc/DP150102044 http://hdl.handle.net/20.500.11937/90996 |