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首页> 外文期刊>Applied Surface Science >Structural, electronic and adsorption properties of Rh(111)/Mo(110) bimetallic catalyst: A DFT study
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Structural, electronic and adsorption properties of Rh(111)/Mo(110) bimetallic catalyst: A DFT study

机译：Rh（111）/ Mo（110）双金属催化剂的结构，电子和吸附性能：DFT研究

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摘要

Geometric and electronic characterizations of one monolayer rhodium with Nishiyama-Wassermann (NW) structure on Mo(110) substrate have been performed by density functional theory (DFT) calculations. In the NW structure the Rh atoms form a wavy structure propagating along the [001] direction, characterized by an amplitude of 0.26 angstrom in the [110] direction and by 0.10 angstrom in the [110] direction of the Mo(110) substrate. Strain and ligand effects operating in the rhodium film are distinguished and found to be manifested in the downward shift of the d-band center of the electron density of states (DOS) by 0.11 eV and 0.18 eV, respectively. The shift in the d-band center of Rh DOS predicts a decrease in the surface reactivity toward CO adsorption, which has been verified by detailed calculations of bond energies of CO located at on-top, bridge and hollow adsorption sites. The CO adsorption energies are decreased by about 35% compared to those reported for pure Rh(111), offering novel catalytic pathways for the molecule. An in-depth analysis of the charge transfer and the partial DOS characters upon CO adsorption on the NW-structured Rh(111)/Mo(110) bimetallic catalyst and on the pure Rh(111) surface sheds light on the bonding mechanism of CO and on the governing factors determining its lowered bond energy on the bimetallic surface. (C) 2016 Elsevier B.V. All rights reserved.
机译：通过密度泛函理论（DFT）计算已经对Mo（110）衬底上具有Nishiyama-Wassermann（NW）结构的单层铑进行了几何和电子表征。在NW结构中，Rh原子形成沿[001]方向传播的波浪结构，其特征是Mo（110）衬底在[110]方向上的振幅为0.26埃，在[110]方向上的振幅为0.10埃。在铑膜中起作用的应变和配体效应是有区别的，并且发现在状态电子密度（DOS）的d波段中心向下偏移分别为0.11 eV和0.18 eV。 Rh DOS的d波段中心的移动预示了表面对CO吸附的反应性下降，这已通过详细计算位于顶部，桥形和中空吸附位的CO的键能得到了证实。与纯Rh（111）报道的相比，CO吸附能降低了约35％，为该分子提供了新颖的催化途径。深入分析了在NW结构的Rh（111）/ Mo（110）双金属催化剂和纯Rh（111）表面上CO吸附CO时的电荷转移和部分DOS特性，阐明了CO的键合机理在决定其在双金属表面上降低的键能的控制因素上。 （C）2016 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2016年第15期|1094-1103|共10页
  • 作者

    Palotas K.; Bako I.; Bugyi L.;

  • 作者单位

    Budapest Univ Technol & Econ, Dept Theoret Phys, H-1111 Budapest, Hungary|Slovak Acad Sci, Inst Phys, Dept Complex Phys Syst, Ctr Computat Mat Sci, SK-84511 Bratislava, Slovakia;

    Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1117 Budapest, Hungary;

    MTA SZTE, React Kinet & Surface Chem Res Grp, Rerrich B Sqr 1, H-6720 Szeged, Hungary;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    Bimetallic catalyst; Rhodium; Molybdenum; CO adsorption; Bonding mechanism; DFT;

    机译：双金属催化剂;铑;钼;CO吸附;键合机理;DFT;

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