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

被引：57

作者：

Fan, Yaming ^{[1
]}

Zhuo, Yuqun ^{[1
]}

Li, Liangliang ^{[2
]}

机构：

[1] Tsinghua Univ, Dept Thermal Engn, Key Lab Thermal Sci & Power Engn, Minist Educ, Beijing 100084, Peoples R China

[2] Tsinghua Univ, Sch Mat Sci & Engn, Key Lab Adv Mat, Beijing 100084, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2017年 / 420卷

关键词：

Density functional theory; Experiment; Double-layer; SeO2; CaO; X-RAY PHOTOELECTRON; FLUE-GAS; SIMULTANEOUS REMOVAL; SELENIUM CAPTURE; COAL COMBUSTION; TRACE SEO2; SO2; RETENTION; KINETICS; CYCLES;

D O I：

10.1016/j.apsusc.2017.04.233

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 degrees 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. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：465 / 471

页数：7

共 22 条

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