Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries
© 2020 Elsevier Ltd N-doped graphene (NGr) incorporated with 2H-MoS2 and 1T-MoS2 (NGr/2H(1T)-MoS2) composites have been explored as anode materials for Li/K-ions batteries (LIBs/PIBs), however, the electrochemical mechanisms of their performance have not been well probed. In this work, we use first-...
| Main Authors: | , , , , , , , |
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| Format: | Journal Article |
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Elsevier
2020
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| Online Access: | http://hdl.handle.net/20.500.11937/81357 |
| _version_ | 1848764354772598784 |
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| author | Zhang, P. Yang, Y. Duan, X. Zhao, S. Lu, Chunsheng Shen, Y. Shao, G. Wang, Shaobin |
| author_facet | Zhang, P. Yang, Y. Duan, X. Zhao, S. Lu, Chunsheng Shen, Y. Shao, G. Wang, Shaobin |
| author_sort | Zhang, P. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 2020 Elsevier Ltd N-doped graphene (NGr) incorporated with 2H-MoS2 and 1T-MoS2 (NGr/2H(1T)-MoS2) composites have been explored as anode materials for Li/K-ions batteries (LIBs/PIBs), however, the electrochemical mechanisms of their performance have not been well probed. In this work, we use first-principles calculations to investigate the atomic mechanisms associated with their high performance and cycling stability. Graphitic N (grN) is found to play a vital role in improving the structural stability of NGr/2H(1T)-MoS2 and the electronic conductivity of NGr/2H-MoS2, while pyridinic N and pyrrolic N are detrimental to the structural integrity of hybrids. Due to small and stable adsorption energies, fast Li+/K+ adsorption can be achieved in grNGr/2H(1T)-MoS2 hybrids at high Li+/K+ contents. Besides, grNGr/2H(1T)-MoS2 composites have low Li+/K+ diffusion energy barriers and large diffusion coefficients. Especially, grNGr/1T-MoS2 displays superior Li+/K+ adsorption and diffusion capabilities as well as high electronic conductivity, making it a promising anode material for LIBs/PIBs. Based on the lattice expansion during K+ insertion, an optimal range of interlayer distance (6.0–6.5 Å) is found. These findings provide an in-depth understanding on the microscale Li+/K+ storage behaviour and are also instructive for optimising NGr/2H-MoS2 composite and designing NGr/1T-MoS2 anode material of LIBs/PIBs. |
| first_indexed | 2025-11-14T11:18:02Z |
| format | Journal Article |
| id | curtin-20.500.11937-81357 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T11:18:02Z |
| publishDate | 2020 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-813572021-01-13T07:52:25Z Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries Zhang, P. Yang, Y. Duan, X. Zhao, S. Lu, Chunsheng Shen, Y. Shao, G. Wang, Shaobin © 2020 Elsevier Ltd N-doped graphene (NGr) incorporated with 2H-MoS2 and 1T-MoS2 (NGr/2H(1T)-MoS2) composites have been explored as anode materials for Li/K-ions batteries (LIBs/PIBs), however, the electrochemical mechanisms of their performance have not been well probed. In this work, we use first-principles calculations to investigate the atomic mechanisms associated with their high performance and cycling stability. Graphitic N (grN) is found to play a vital role in improving the structural stability of NGr/2H(1T)-MoS2 and the electronic conductivity of NGr/2H-MoS2, while pyridinic N and pyrrolic N are detrimental to the structural integrity of hybrids. Due to small and stable adsorption energies, fast Li+/K+ adsorption can be achieved in grNGr/2H(1T)-MoS2 hybrids at high Li+/K+ contents. Besides, grNGr/2H(1T)-MoS2 composites have low Li+/K+ diffusion energy barriers and large diffusion coefficients. Especially, grNGr/1T-MoS2 displays superior Li+/K+ adsorption and diffusion capabilities as well as high electronic conductivity, making it a promising anode material for LIBs/PIBs. Based on the lattice expansion during K+ insertion, an optimal range of interlayer distance (6.0–6.5 Å) is found. These findings provide an in-depth understanding on the microscale Li+/K+ storage behaviour and are also instructive for optimising NGr/2H-MoS2 composite and designing NGr/1T-MoS2 anode material of LIBs/PIBs. 2020 Journal Article http://hdl.handle.net/20.500.11937/81357 10.1016/j.nanoen.2020.105352 Elsevier restricted |
| spellingShingle | Zhang, P. Yang, Y. Duan, X. Zhao, S. Lu, Chunsheng Shen, Y. Shao, G. Wang, Shaobin Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries |
| title | Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries |
| title_full | Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries |
| title_fullStr | Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries |
| title_full_unstemmed | Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries |
| title_short | Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries |
| title_sort | mechanistic investigations of n-doped graphene/2h(1t)-mos2 for li/k-ions batteries |
| url | http://hdl.handle.net/20.500.11937/81357 |