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首页> 外文期刊>Applied Surface Science >NO and NO2 adsorption on subsurface doped MgO (100) and BaO (100) surfaces. A density functional study
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NO and NO2 adsorption on subsurface doped MgO (100) and BaO (100) surfaces. A density functional study

机译：NO和NO2在地下掺杂的MgO（100）和BaO（100）表面上的吸附。密度泛函研究

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摘要

A periodic DFT approach was used to study the energetic, electronic and structural changes produced by the V, Fe and Ni sub layer doped of the MgO (100) and BaO (100) surfaces and the effect of these changes over the adsorption of NO and NO2. Results indicate that the higher capacity of donating charge of the transition metal atoms improves the ability of the surfaces to transfer charge to the molecules. The charge transferred goes to NO and NO2 antibonding orbitals which makes them more reactive hence the interaction becomes stronger. A good lineal correlation between the charge transferred and the calculated adsorption energy was found, that is, as the charge transferred increases the adsorption energy increases. The interaction between the NO or NO2 molecule on doped surfaces not only depends of the charge transferred, surface structural changes produced by the doping with transition metal atoms increase the adsorption energy specially on the BaO (100) surface where the surface structural changes were more noticeable. Calculated stretching frequency of a NO in a eta(1)-N configuration indicates that this is the most stable specie found for the adsorption of NO on terraces of the MgO (100) surface around 77 K and that the sub layer Ni doped BaO (100) surface could be a promising material for the decomposition of NO2. (C) 2017 Elsevier B.V. All rights reserved.
机译：定期的DFT方法用于研究掺杂MgO（100）和BaO（100）表面的V，Fe和Ni子层产生的能量，电子和结构变化，以及这些变化对NO和NO吸附的影响。 2号结果表明，较高的过渡金属原子供体电荷能力提高了表面将电荷转移至分子的能力。转移的电荷进入NO和NO2反键轨道，这使它们更具反应性，因此相互作用变得更强。发现转移的电荷与计算的吸附能之间存在良好的线性相关性，也就是说，随着转移的电荷增加，吸附能增加。掺杂表面上的NO或NO2分子之间的相互作用不仅取决于所转移的电荷，掺杂过渡金属原子产生的表面结构变化特别是在BaO（100）表面上使表面结构变化更明显，从而增加了吸附能。 。计算出的eta（1）-N构型的NO的拉伸频率表明，这是在77 K左右的MgO（100）表面的台阶上吸附NO的最稳定物种，并且子层Ni掺杂了BaO（ 100）表面可能是NO2分解的有前途的材料。 （C）2017 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2017年第may15期|216-229|共14页
  • 作者

    Anez Rafael; Sierraalta Anibal; Diaz Soto Lenin J.;

  • 作者单位

    Inst Venezolano Invest Cientificas, Ctr Quim, Lab Quim Fis & Catalisis Computat, Caracas 21827, Venezuela;

    Inst Venezolano Invest Cientificas, Ctr Quim, Lab Quim Fis & Catalisis Computat, Caracas 21827, Venezuela;

    Pontificia Univ Catolica Rio de Janeiro, Dept Fis, BR-22451900 Rio De Janeiro, RJ, Brazil|Univ Fed Rio de Janeiro, Inst Quim, CT Bloco A Sala 412, BR-21949900 Rio De Janeiro, RJ, Brazil;

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  • 正文语种 eng
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  • 关键词

    BaO(100); MgO(100); DFT; Metal doped;

    机译：BaO（100）;MgO（100）;DFT;金属掺杂;

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