Natural abundance solid-state 33S NMR study of NbS3: applications for battery conversion electrodes.

David M HalatSylvia BrittoKent J Griffith Erlendur Jónsson Clare P Grey

Published in: Chemical communications (Cambridge, England) (2019)

We report ultra-wideline, high-field natural abundance solid-state 33S NMR spectra of the Li-ion battery conversion electrode NbS3, the first 33S NMR study of a compound containing disulfide (S22-) units. The large quadrupolar coupling parameters (CQ ≈ 31 MHz) are consistent with values obtained from DFT calculations, and the spectra provide evidence for the linear Peierls distortion that doubles the number of 33S sites.

Keyphrases

solid state
density functional theory
high resolution
molecular dynamics
antibiotic resistance genes
mass spectrometry
molecular docking
microbial community
ionic liquid
room temperature
anaerobic digestion