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首页> 外文期刊>Applied Surface Science >NH_3 adsorption on the Lewis and Bronsted acid sites of MoO_3 (010) surface: A cluster DFT study
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NH_3 adsorption on the Lewis and Bronsted acid sites of MoO_3 (010) surface: A cluster DFT study

机译：MoO_3（010）表面的路易斯和布朗斯台德酸位上的NH_3吸附：聚类DFT研究

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摘要

The adsorption of NH_3 on the Lewis and Bronsted acid sites of MoO_3 (010) surface has been investigated based on the density functional theory (DFT) method using the clusters models. The calculated results indicate that NH_3 could strongly adsorb on both the Lewis and Bronsted acid sites in the form of NH_3 species and NH_4~+ respectively, whereas the adsorption on the Lewis acid site is found to be more favorable energetically than that on the Bronsted acid site. For the Lewis acid site Mulliken population analysis shows a donation of lone pairs from NH_3 to the surface and activation of N-H bond. The overlaps of N-s, N-p and Mo-d orbitals suggest the strong interaction between N and Mo atoms. For the Bronsted acid site N-H bond is also activated by the formation of NH_4~+ species. The hybridizations between H and 0 atoms as well as N and H atoms are the major reasons for strong chemical adsorption of NH_3 and the existence of NH_4~+ species, which partly attributed to the presence of N-H... 0 hydrogen bonds. Furthermore, the formation of a second Lewis acid site at adjacent or diagonal site results in slight changes of adsorption stability, structural changes and charge redistributions, suggesting its small influence on NH_3 adsorption.
机译：利用聚类模型，基于密度泛函理论（DFT），研究了NH_3在MoO_3（010）表面的路易斯酸和布朗斯台德酸位上的吸附。计算结果表明，NH_3可以分别以NH_3物种和NH_4〜+的形式强烈吸附在Lewis和布朗斯台德酸位上，而发现Lewis酸在能量上的吸附比布朗斯台德酸更有利现场。对于路易斯酸位点，Mulliken种群分析显示了从NH_3向表面的孤对捐赠和N-H键的激活。 N-s，N-p和Mo-d轨道的重叠表明N和Mo原子之间有很强的相互作用。对于布朗斯台德酸位点，NH_4〜+物种的形成也激活了N-H键。 H和0原子以及N和H原子之间的杂化是NH_3强烈化学吸附和NH_4〜+物种存在的主要原因，这部分归因于N-H ... 0氢键的存在。此外，在相邻或对角位点形成第二个路易斯酸位点会导致吸附稳定性，结构变化和电荷再分布的轻微变化，表明其对NH_3吸附的影响较小。

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  • 来源
    《Applied Surface Science》 |2014年第1期|690-694|共5页
  • 作者

    Zhifeng Yan; Junyan Fan; Zhijun Zuo; Zhe Li; Jinshan Zhang;

  • 作者单位

    College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China,College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China;

    Foundation Department, Shanxi Police Academy, No. 27 Second Section of Old Jinci Road, Taiyuan 030021, Shanxi, China;

    Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China;

    College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China;

    Foundation Department, Shanxi Police Academy, No. 27 Second Section of Old Jinci Road, Taiyuan 030021, Shanxi, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    DFT; MoO_3 (010) surface; NH_3 adsorption; Lewis acid site; Bronsted acid site;

    机译：DFT;MoO_3（010）表面;NH_3吸附;路易斯酸位;布朗斯台德酸性区;

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