Zerovalent Selenium Adsorption Mechanisms on CaO Surface: DFT Calculation and Experimental Study.
Zerovalent Selenium Adsorption Mechanisms on CaO Surface: DFT Calculation and Experimental Study.
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DOI：
10.1021/acs.jpca.7b04672
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发表时间：
2017-09
期刊：
影响因子：
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通讯作者：
Yaming Fan;Y. Zhuo;Zhen-wu Zhu;Wen Du;Liangliang Li
中科院分区：
文献类型：
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作者：
Yaming Fan;Y. Zhuo;Zhen-wu Zhu;Wen Du;Liangliang Li
采用密度泛函理论（DFT）计算和吸附实验研究了零价硒（Se原子和Se 2小分子）在CaO表面的吸附机理.用平板模型模拟了Se在CaO（001）表面的吸附。计算了吸附能、吸附结构、电子密度云和电子性质。不同的硒表面覆盖度进行了研究，以阐明吸附过程。在实验中，Se吸附产物在300 °C下在U形石英反应器中制备。采用X射线光电子能谱（XPS）、电感耦合等离子体原子发射光谱（ICP-AES）、场发射扫描电子显微镜/能量色散X射线能谱（FE-SEM/EDS）和X射线衍射（XRD）对样品的性能进行了表征。实验结果与密度泛函理论的结果相吻合，揭示了零价硒在CaO表面的单化学吸附机理。
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.