应用多核固体核磁共振光谱与量子化学计算的方法研究层状的过渡金属硫化物（英文）

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

层状的过渡金属硫化物及其衍生物在许多领域内有着广泛的应用前景.具体应用包括催化、陶瓷、润滑、能量储存、半导体、电子与光学器件.该文报道了作者最近用固体核磁共振光谱的方法来表征几种有代表性的过渡金属硫化物(MS2:M=Zr,Ti,W,Mo和Ta)的结果.并在不同的磁场强度下(21.1、14.1、9.4T)成功地获取了33S,47/49 Ti,91Zr,95 Mo在天然丰度下的固体核磁共振光谱.为了帮助解释实验结果,同时还进行了量子化学计算.实验及理论计算的结果都表明33S,47/49 Ti,91Zr,95 Mo的固体核磁共振参数对于这些核的局部几何与电子环境非常敏感.

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.