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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
