Abstract
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.
Original language | English |
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Pages (from-to) | 7385-7392 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry A |
Volume | 121 |
Issue number | 39 |
Early online date | 6 Sept 2017 |
DOIs | |
Publication status | Published - 5 Oct 2017 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2017 American Chemical Society.
Funding
This work was financially supported by the National Key Research and Development Program of China via Grant No. 2016YFB0600603.