Multinuclear Solid-State NMR and Quantum Chemical Investigations of Layered Transition Metal Disulfides

Abstract

Abstract:

Layered transition metal disulfides (MS₂) and their derivatives have actual and potential applications in catalysis, ceramics, lubricants, semiconductors, energy storage, electronics and optical devices. In this work, we explored the possibility of characterizing these materials directly using solid-state NMR. Several representative transition metal disulfides (MS₂: M=Zr, Ti, W, Mo and Ta) with known structures were examined. ³³S, ^47/49Ti, ⁹¹Zr and ⁹⁵Mo solidstate NMR spectra were acquired at magnetic fields of 21.1, 14.1 and 9.4 T, respectively. Quantum chemical calculations were performed to assist in understanding the experimental results. The ³³S, ^47/49Ti, ⁹¹Zr and ⁹⁵Mo NMR parameters of MS₂ were shown to be sensitive to local geometric and electronic environments.

Key words: solid-state NMR, ³³S, ^47/49Ti, ⁹¹Zr, ⁹⁵Mo solid-state NMR spectra, metal disulfides

CLC Number:

O482.53

SUTRISNO Andre, HUANG Yi-ning*. Multinuclear Solid-State NMR and Quantum Chemical Investigations of Layered Transition Metal Disulfides[J]. Chinese Journal of Magnetic Resonance.

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