TY  - JOUR
AU  - Köcher, Simone Swantje
AU  - Schleker, Peter Philipp Maria
AU  - Graf, Magnus Frederic
AU  - Eichel, Rüdiger-A.
AU  - Reuter, Karsten
AU  - Granwehr, Josef
AU  - Scheurer, Christoph
TI  - Chemical shift reference scale for Li solid state NMR derived byrst-principles DFT calculations
JO  - Journal of magnetic resonance
VL  - 297
SN  - 1090-7807
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2018-03628
SP  - 33-41
PY  - 2018
AB  - For studying electrode and electrolyte materials for lithium ion batteries, solid-state (SS) nuclear magnetic resonance (NMR) of lithium moves into focus of current research. Theoretical simulations of magnetic resonance parameters facilitate the analysis and interpretation of experimental Li SS–NMR spectra and provide unique insight into physical and chemical processes that are determining the spectral profile. In the present paper, the accuracy and reliability of the theoretical simulation methods of Li chemical shielding values is benchmarked by establishing a reference scale for Li SS–NMR of diamagnetic compounds. The impact of geometry, ionic mobility and relativity are discussed. Eventually, the simulation methods are applied to the more complex lithium titanate spinel (Li4Ti5O12, LTO), which is a widely discussed battery anode material. Simulation of the Li SS–NMR spectrum shows that the commonly adopted approach of assigning the resonances to individual crystallographic sites is not unambiguous.
LB  - PUB:(DE-HGF)16
C6  - pmid:30347386
UR  - <Go to ISI:>//WOS:000453112500005
DO  - DOI:10.1016/j.jmr.2018.10.003
UR  - https://juser.fz-juelich.de/record/848387
ER  -