SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules

Yaming FAN; Yuqun ZHUO; Liangliang LI

doi:10.1016/j.apsusc.2017.04.233

SeO₂ adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO₂ molecules

Yaming FAN, Yuqun ZHUO^*, Liangliang LI

^*Corresponding author for this work

Research output: Journal Publications › Journal Article (refereed) › peer-review

64 Citations (Scopus)

Abstract

SeO₂ adsorption mechanisms on CaO surface were firstly investigated by both density functional theory (DFT) calculations and adsorption experiments. Adsorption of multiple SeO₂ on the CaO (001) surface was investigated using slab model. Based on the results of adsorption energy and surface property, a double-layer adsorption mechanisms were proposed. In experiments, the SeO₂ adsorption products were prepared in a U-shaped quartz reactor at 200 °C. The surface morphology was investigated by field emission scanning electron microscopy (FE-SEM). The superficial and total SeO₂ mass fractions were measured by X-ray photoelectron spectroscopy (XPS) and inductively coupled plasma atomic emission spectroscopy (ICP-AES), respectively. The surface valence state and bulk structure are determined by XPS and X-Ray Diffraction (XRD). The experimental results are in good agreement with the DFT results. In conclusion, the fundamental SeO₂ chemisorption mechanisms on CaO surface were suggested.

Original language	English
Pages (from-to)	465-471
Number of pages	7
Journal	Applied Surface Science
Volume	420
Early online date	29 Apr 2017
DOIs	https://doi.org/10.1016/j.apsusc.2017.04.233
Publication status	Published - 31 Oct 2017
Externally published	Yes

Funding

This work was financially supported by the National Key Research and Development Program of China via Grant No. 2016YFB0600603.

Keywords

CaO
Density functional theory
Double-layer
Experiment
SeO 2

Access to Document

10.1016/j.apsusc.2017.04.233

Cite this

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title = "SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules",

abstract = "SeO2 adsorption mechanisms on CaO surface were firstly investigated by both density functional theory (DFT) calculations and adsorption experiments. Adsorption of multiple SeO2 on the CaO (001) surface was investigated using slab model. Based on the results of adsorption energy and surface property, a double-layer adsorption mechanisms were proposed. In experiments, the SeO2 adsorption products were prepared in a U-shaped quartz reactor at 200 °C. The surface morphology was investigated by field emission scanning electron microscopy (FE-SEM). The superficial and total SeO2 mass fractions were measured by X-ray photoelectron spectroscopy (XPS) and inductively coupled plasma atomic emission spectroscopy (ICP-AES), respectively. The surface valence state and bulk structure are determined by XPS and X-Ray Diffraction (XRD). The experimental results are in good agreement with the DFT results. In conclusion, the fundamental SeO2 chemisorption mechanisms on CaO surface were suggested.",

keywords = "CaO, Density functional theory, Double-layer, Experiment, SeO 2",

author = "Yaming FAN and Yuqun ZHUO and Liangliang LI",

year = "2017",

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doi = "10.1016/j.apsusc.2017.04.233",

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journal = "Applied Surface Science",

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T1 - SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules

AU - FAN, Yaming

AU - ZHUO, Yuqun

AU - LI, Liangliang

PY - 2017/10/31

Y1 - 2017/10/31

N2 - SeO2 adsorption mechanisms on CaO surface were firstly investigated by both density functional theory (DFT) calculations and adsorption experiments. Adsorption of multiple SeO2 on the CaO (001) surface was investigated using slab model. Based on the results of adsorption energy and surface property, a double-layer adsorption mechanisms were proposed. In experiments, the SeO2 adsorption products were prepared in a U-shaped quartz reactor at 200 °C. The surface morphology was investigated by field emission scanning electron microscopy (FE-SEM). The superficial and total SeO2 mass fractions were measured by X-ray photoelectron spectroscopy (XPS) and inductively coupled plasma atomic emission spectroscopy (ICP-AES), respectively. The surface valence state and bulk structure are determined by XPS and X-Ray Diffraction (XRD). The experimental results are in good agreement with the DFT results. In conclusion, the fundamental SeO2 chemisorption mechanisms on CaO surface were suggested.

AB - SeO2 adsorption mechanisms on CaO surface were firstly investigated by both density functional theory (DFT) calculations and adsorption experiments. Adsorption of multiple SeO2 on the CaO (001) surface was investigated using slab model. Based on the results of adsorption energy and surface property, a double-layer adsorption mechanisms were proposed. In experiments, the SeO2 adsorption products were prepared in a U-shaped quartz reactor at 200 °C. The surface morphology was investigated by field emission scanning electron microscopy (FE-SEM). The superficial and total SeO2 mass fractions were measured by X-ray photoelectron spectroscopy (XPS) and inductively coupled plasma atomic emission spectroscopy (ICP-AES), respectively. The surface valence state and bulk structure are determined by XPS and X-Ray Diffraction (XRD). The experimental results are in good agreement with the DFT results. In conclusion, the fundamental SeO2 chemisorption mechanisms on CaO surface were suggested.

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KW - Double-layer

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