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Unravelling the Fast Alkali-Ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep-Potential Molecular Dynamics Simulation.
Lin, Min; Liu, Xiangsi; Xiang, Yuxuan; Wang, Feng; Liu, Yunpei; Fu, Riqiang; Cheng, Jun; Yang, Yong.
  • Lin M; Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
  • Liu X; Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
  • Xiang Y; Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
  • Wang F; Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
  • Liu Y; Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
  • Fu R; National High Magnetic Field Laboratory, 1800 E. Paul Dirac Drive, Tallahassee, FL, 32310, USA.
  • Cheng J; Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
  • Yang Y; Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
Angew Chem Int Ed Engl ; 60(22): 12547-12553, 2021 May 25.
Article en En | MEDLINE | ID: mdl-33725391
ABSTRACT
Solid-state nuclear magnetic resonance (ssNMR) has received extensive attention in characterizing alkali-ion battery materials because it is highly sensitive for probing the local environment and dynamic information of atoms/ions. However, precise spectral assignment cannot be carried out by conventional DFT for high-rate battery materials at room temperature. Herein, combining DFT calculation of paramagnetic shift and deep potential molecular dynamics (DPMD) simulation to achieve the converged Na+ distribution at hundreds of nanoseconds, we obtain the statistically averaged paramagnetic shift, which is in excellent agreement with ssNMR measurements. Two 23 Na shifts induced by different stacking sequences of transition metal layers are revealed in the fast chemically exchanged NMR spectra of P2-type Na2/3 (Mg1/3 Mn2/3 )O2 for the first time. This DPMD simulation auxiliary protocol can be beneficial to a wide range of ssNMR analysis in fast chemically exchanged material systems.
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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2021 Tipo del documento: Article
Texto completo
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XML
PubMed Links
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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2021 Tipo del documento: Article