波谱学杂志

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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

SUTRISNO Andre, 黄忆宁*   

  1. 加拿大西安大略大学 化学系, 安大略  N6A 5B7, 加拿大
  • 收稿日期:2013-02-11 修回日期:2013-11-02 出版日期:2013-12-05 发布日期:2013-12-05
  • 作者简介:黄忆宁,出生于北京. 在北京大学化学系获学士与硕士学位.1992年在加拿大麦吉尔大学(McGill University)获博士学位.其后在加拿大英属哥伦比亚大学(University of British Columbia)从事博士后研究.现任加拿大西安大略大学(The University of Western Ontario)终身教授,中国科学院大连化学物理研究所高级伙伴研究员,北京大学化学与分子工程学院客座教授,加拿大化学会志(Canadian Journal of Chemistry)主编. 曾任加拿大超高场固体核磁共振国家实验室指导委员会委员(2006~2010年),加拿大国家级讲座教授(Canada Research Chair,2002~2012年). 主要研究方向为用固体核磁共振和震动光谱的方法研究多孔材料与层状化合物.
  • 基金资助:

    a research grant from the Natural Science and Engineering Research Council of Canada, an equipment grant from the Canada Foundation for Innovation, and funding from the Canada Research Chair program.

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

SUTRISNO Andre, HUANG Yi-ning*   

  1. Department of Chemistry, The University of Western Ontario, London, Ontario, N6A 5B7, Canada
  • Received:2013-02-11 Revised:2013-11-02 Online:2013-12-05 Published:2013-12-05
  • About author:Huang Yi-ning, Tel: 519-661-2111x86384, E-mail: yhuang@uwo.ca.
  • Supported by:

    a research grant from the Natural Science and Engineering Research Council of Canada, an equipment grant from the Canada Foundation for Innovation, and funding from the Canada Research Chair program.

摘要:

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、9.4 T)成功地获取了33S, 47/49Ti, 91Zr, 95Mo 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, 47/49Ti, 91Zr, 95Mo 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.

关键词: 固体核磁共振(SSNMR),  33S, 47/49Ti,  91Zr, 95Mo 的固体核磁光谱, 层状的过渡金属硫化物

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

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