Theoretical Study of As2O3 Adsorption Mechanisms on CaO surface

被引：28

作者：

Fan, Yaming ^{[1
,2
]}

Weng, Qiyu ^{[2
,3
,4
]}

Zhuo, Yuqun ^{[2
,3
,4
]}

Dong, Songtao ^{[1
]}

Hu, Pengbo ^{[2
,3
,4
]}

Li, Duanle ^{[2
,3
,4
]}

机构：

[1] SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China

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

[3] Tsinghua Univ, Tsinghua Univ Univ Waterloo Joint Res Ctr Micro N, Beijing 100084, Peoples R China

[4] Tsinghua Univ, Beijing Engn Res Ctr Ecol Restorat & Carbon Fixat, Beijing 100084, Peoples R China

来源：

MATERIALS | 2019年 / 12卷 / 04期

基金：

中国国家自然科学基金;

关键词：

CaO; As2O3; DFT; adsorption; DENSITY-FUNCTIONAL THEORY; SELENIUM ADSORPTION; FLY-ASH; COAL; SPECIATION; KINETICS; CAPTURE; MERCURY; POINTS; GAS;

D O I：

10.3390/ma12040677

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：

Emission of hazardous trace elements, especially arsenic from fossil fuel combustion, have become a major concern. Under an oxidizing atmosphere, most of the arsenic converts to gaseous As2O3. CaO has been proven effective in capturing As2O3. In this study, the mechanisms of As2O3 adsorption on CaO surface under O-2 atmosphere were investigated by density functional theory (DFT) calculation. Stable physisorption and chemisorption structures and related reaction paths are determined; arsenite (AsO33-) is proven to be the form of adsorption products. Under the O-2 atmosphere, the adsorption product is arsenate (AsO43-), while tricalcium orthoarsenate (Ca3As2O8) and dicalcium pyroarsenate (Ca2As2O7) are formed according to different adsorption structures.

引用

页数：13

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