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首页> 外文期刊>Surface Science >Adsorption of 2-propanol on anatase TiO_2 (101) and (001) surfaces: A density functional theory study
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Adsorption of 2-propanol on anatase TiO_2 (101) and (001) surfaces: A density functional theory study

机译：锐钛矿型TiO_2（101）和（001）表面吸附2-丙醇的密度泛函理论研究

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摘要

The adsorption of 2-propanol on anatase TiO_2 (101) and (001) surfaces has been investigated by density functional theory (DFT) calculations. Both the influences of faceting and surface coverage were studied. Our results indicated that the adsorption behaviors of 2-propanol on (101) and (001) surfaces are different. 2-Propanol molecularly adsorbs on the (101) surface at both low and high surface coverages. On the (001) surface, the dissociative adsorption of 2-propanol with the cleavage of O - H bond was observed at lower coverage. And the molecular adsorption became more energetically preferred with increasing surface coverage.
机译：通过密度泛函理论（DFT）计算研究了2-丙醇在锐钛矿型TiO_2（101）和（001）表面的吸附。研究了刻面和表面覆盖率的影响。我们的结果表明2-丙醇在（101）和（001）表面的吸附行为不同。 2-丙醇在低和高表面覆盖率下均分子吸附在（101）表面上。在（001）表面上，在较低的覆盖率下观察到2-丙醇的解离吸附和OH键的断裂。随着表面覆盖率的增加，分子吸附在能量上也变得更加可取。

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  • 来源
    《Surface Science》 |2013年第10期|76-84|共9页
  • 作者

    Feng Hui Tian; Xiaobin Wang; Wenwen Zhao; Linghuan Zhao; Tianshu Chu; Shuaiqin Yu;

  • 作者单位

    Institute of Computational Science and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China,College of Chemistry, Chemical and Environmental Engineering, Qingdao University, Qingdao 266071, China;

    Institute of Computational Science and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China,College of Chemistry, Chemical and Environmental Engineering, Qingdao University, Qingdao 266071, China;

    Institute of Computational Science and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China;

    Institute of Computational Science and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China,College of Chemistry, Chemical and Environmental Engineering, Qingdao University, Qingdao 266071, China;

    Institute of Computational Science and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China;

    Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306, China;

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  • 正文语种 eng
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  • 关键词

    2-Propanol; Adsorption; Anatase TiO_2 (101) and (001) surfaces; Density functional theory; Coverage;

    机译：2-丙醇;吸附;锐钛矿型TiO_2（101）和（001）表面;密度泛函理论;覆盖范围;

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