Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries
dc.contributor.author | Zhang, P. | |
dc.contributor.author | Yang, Y. | |
dc.contributor.author | Duan, X. | |
dc.contributor.author | Zhao, S. | |
dc.contributor.author | Lu, Chunsheng | |
dc.contributor.author | Shen, Y. | |
dc.contributor.author | Shao, G. | |
dc.contributor.author | Wang, Shaobin | |
dc.date.accessioned | 2020-10-06T10:57:04Z | |
dc.date.available | 2020-10-06T10:57:04Z | |
dc.date.issued | 2020 | |
dc.identifier.citation | Zhang, P. and Yang, Y. and Duan, X. and Zhao, S. and Lu, C. and Shen, Y. and Shao, G. et al. 2020. Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries. Nano Energy. 78: Article No. 105352. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/81357 | |
dc.identifier.doi | 10.1016/j.nanoen.2020.105352 | |
dc.description.abstract |
© 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. | |
dc.publisher | Elsevier | |
dc.title | Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries | |
dc.type | Journal Article | |
dcterms.source.volume | 78 | |
dcterms.source.issn | 2211-2855 | |
dcterms.source.title | Nano Energy | |
dc.date.updated | 2020-10-06T10:57:03Z | |
curtin.department | School of Civil and Mechanical Engineering | |
curtin.department | WASM: Minerals, Energy and Chemical Engineering | |
curtin.accessStatus | Fulltext not available | |
curtin.faculty | Faculty of Science and Engineering | |
curtin.contributor.orcid | Lu, Chunsheng [0000-0002-7368-8104] | |
curtin.contributor.orcid | Wang, Shaobin [0000-0002-1751-9162] | |
curtin.contributor.researcherid | Wang, Shaobin [C-5507-2008] | |
curtin.contributor.scopusauthorid | Lu, Chunsheng [57061177000] | |
curtin.contributor.scopusauthorid | Wang, Shaobin [57201042481] [7410345755] |