Zerovalent Se (Se atom an'/> Zerovalent Selenium Adsorption Mechanisms on CaO Surface: DFT Calculation and Experimental Study
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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Zerovalent Selenium Adsorption Mechanisms on CaO Surface: DFT Calculation and Experimental Study
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Zerovalent Selenium Adsorption Mechanisms on CaO Surface: DFT Calculation and Experimental Study

机译：Zerovalent硒吸附机制CaO表面：DFT计算与实验研究

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src="http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2017/jpcafh.2017.121.issue-39/acs.jpca.7b04672/20170929/images/medium/jp-2017-04672y_0010.gif">Zerovalent Se (Se atom and small Se2 molecule) adsorption mechanisms on a CaO surface were studied by both density functional theory (DFT) calculations and adsorption experiments. Nonvalent Se adsorption on the CaO(001) surface was simulated using a slab model. The adsorption energy, adsorption structure, electron density clouds, and electron properties were calculated. Different Se surface coverages were investigated to elucidate the adsorption process. In the experiments, the Se adsorption products were prepared in a U-shaped quartz reactor at 300 °C. The properties were investigated by X-ray photoelectron spectroscopy (XPS), inductively coupled plasma atomic emission spectroscopy (ICP-AES), field emission scanning electron microscopy/energy dispersive X-ray spectroscopy (FE-SEM/EDS), and X-ray diffraction (XRD), respectively. The experimental results match up with the DFT results, which reveal fundamental?monochemisorption mechanisms of zerovalent Se on the CaO surface.
机译：Zerovalent硒（硒原子和硒小<子> 2 分子）通过两个密度泛函理论（DFT）计算和吸附实验研究了一个CaO的表面吸附机理。 CaO的（001）表面上Nonvalent硒吸附是使用平板模型模拟。吸附能，吸附结构，电子密度云，和电子性质进行了计算。不同硒表面覆盖率进行了研究，以阐明吸附过程。在实验中，分别在U形石英反应器在300℃下制备的硒吸附产品。通过X射线光电子能谱（XPS），电感耦合等离子体原子发射光谱法（ICP-AES），场发射扫描电子显微镜/能量分散型X射线光谱法（FE-SEM / EDS），和X射线的性能进行了研究衍射（XRD），分别。实验结果匹配与DFT结果，这揭示零价硒的CaO的表面上根本？monochemisorption机制。

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    Yaming Fan; Yuqun Zhuo; Zhenwu Zhu; Wen Du; Liangliang Li;

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    Key Laboratory for Thermal Science and Power Engineering of Ministry of Education Department of Thermal Engineering Tsinghua University Beijing 100084 China;

    Key Laboratory for Thermal Science and Power Engineering of Ministry of Education Department of Thermal Engineering Tsinghua University Beijing 100084 China;

    Key Laboratory for Thermal Science and Power Engineering of Ministry of Education Department of Thermal Engineering Tsinghua University Beijing 100084 China;

    Key Laboratory for Thermal Science and Power Engineering of Ministry of Education Department of Thermal Engineering Tsinghua University Beijing 100084 China;

    Key Laboratory of Advanced Materials (MOE) School of Materials Science and Engineering Tsinghua University Beijing 100084 China;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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