Zerovalent Selenium Adsorption Mechanisms on CaO Surface: DFT Calculation and Experimental Study

被引：21

作者：

Fan, Yaming ^{[1
]}

Zhuo, Yuqun ^{[1
]}

Zhu, Zhenwu ^{[1
]}

Du, Wen ^{[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, MOE, Beijing 100084, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 121卷 / 39期

关键词：

ATMOSPHERIC SELENIUM; SIMULTANEOUS REMOVAL; TRACE SEO2; FLUE-GAS; CAPTURE; SO2; XPS; PHOTOELECTRON; SPECIATION; CAO(100);

D O I：

10.1021/acs.jpca.7b04672

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：

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.

引用

页码：7385 / 7392

页数：8

共 38 条

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