Fan Yaming, Zhuo Yuqun, Zhu Zhenwu, Du Wen, Li Liangliang
Key Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University , Beijing 100084, China.
J Phys Chem A. 2017 Oct 5;121(39):7385-7392. doi: 10.1021/acs.jpca.7b04672. Epub 2017 Sep 26.
Zerovalent Se (Se atom and small Se 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.
通过密度泛函理论（DFT）计算和吸附实验研究了零价硒（硒原子和小硒分子）在CaO表面的吸附机制。使用平板模型模拟了零价硒在CaO(001)表面的吸附。计算了吸附能、吸附结构、电子密度云及电子性质。研究了不同的硒表面覆盖度以阐明吸附过程。在实验中，硒吸附产物在U形石英反应器中于300°C制备。分别通过X射线光电子能谱（XPS）、电感耦合等离子体原子发射光谱（ICP-AES）、场发射扫描电子显微镜/能量色散X射线光谱（FE-SEM/EDS）和X射线衍射（XRD）对其性质进行了研究。实验结果与DFT结果相符，揭示了零价硒在CaO表面的基本单化学吸附机制。
