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In situ FT-IR study of thiophene adsorbed on the surface of sulfided Mo catalysts

机译：硫化钼催化剂表面吸附噻吩的原位FT-IR研究

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摘要

The hydrodesulfurization (HDS) of thiophene and its derivatives by Mo-based catalysts shows significant economic benefits in crude oil processing and refining. Several Mo-based catalysts have been successfully used for HDS reaction despite of unclear catalytic mechanism. Thereby we use in situ FT-IR technique to investigate the adsorption of thiophene on the surface of supported and dispersed sulfided Mo catalysts. The results demonstrate that thiophene can be adsorbed on the catalyst surface through coordination of S atom, C=C and C—C with the unsaturated Mo~(d+) sites located on the edge planes of MoS_2-like structures, forming four different complexes. These adsorption manners were also proved by theoretical calculation with the density functional method (DFT). The calculated binding energy of η~2(S) complex is larger than other complexes, suggesting that thiophene preferred to being adsorbed on the catalyst surface through the coordination of C=C with unsaturated Mo~(d+) sites. The formation of coordinated complexes can decrease the aromaticity of thiophene ring and weaken C—S bond, which could promote the HDS reaction.
机译：Mo基催化剂对噻吩及其衍生物的加氢脱硫（HDS）在原油加工和精炼中显示出显着的经济效益。尽管催化机理不清楚，但几种钼基催化剂已成功用于HDS反应。因此，我们使用原位FT-IR技术研究了噻吩在负载型和分散型硫化Mo催化剂表面的吸附。结果表明，噻吩可以通过S原子，C = C和CC与MoS_2样结构边缘平面上的不饱和Mo〜（d +）位点配位而吸附在催化剂表面，形成四种不同的配合物。这些吸附方式也通过密度泛函方法（DFT）的理论计算得到证明。计算得到的η〜2（S）配合物的结合能比其他配合物大，表明噻吩更喜欢通过C = C与不饱和Mo〜（d +）位点的配位吸附在催化剂表面。配位配合物的形成会降低噻吩环的芳香性并削弱CS键，从而促进HDS反应。

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  • 来源
    《Fuel》 |2012年第1期|p.77-83|共7页
  • 作者

    Dong Liu; Zhen Li; Qiao Sun; Xue Kong; Azhen Zhao; Zongxian Wang;

  • 作者单位

    State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao, Shandong 266555, China;

    ARC Center of Excellence for Functional Nanomaterials, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Australia;

    Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Australia;

    Biology Institute, Shandong Academy of Sciences, Jinan 250014, China;

    State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao, Shandong 266555, China;

    State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao, Shandong 266555, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    in situ ft-ir; thiophene; catalysis; adsorption; HDS;

    机译：原位ft-ir;噻吩催化;吸附HDS;

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