期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 121, 期 39, 页码 7385-7392出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.7b04672
关键词
-
资金
- National Key Research and Development Program of China [2016YFB0600603]
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 degrees 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.
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