Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface

Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface

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 As<sub>2</sub>O<sub>3</sub>. CaO has been proven effective in capturing As<sub>2<...

Full description

Bibliographic Details
Main Authors: Yaming Fan, Qiyu Weng, Yuqun Zhuo, Songtao Dong, Pengbo Hu, Duanle Li
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Materials
Subjects:
CaO
As<sub>2</sub>O<sub>3</sub>
DFT
adsorption
Online Access:https://www.mdpi.com/1996-1944/12/4/677
id doaj-42ab3a2f2b354435a90e0de7e975df64
record_format Article
spelling doaj-42ab3a2f2b354435a90e0de7e975df642020-11-24T20:48:14ZengMDPI AGMaterials1996-19442019-02-0112467710.3390/ma12040677ma12040677Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surfaceYaming Fan0Qiyu Weng1Yuqun Zhuo2Songtao Dong3Pengbo Hu4Duanle Li5Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, ChinaKey Laboratory for Thermal Science and Power Engineering of the Ministry of Education, Department of Energy and Power Engineering, Tsinghua University, Beijing 100084, ChinaKey Laboratory for Thermal Science and Power Engineering of the Ministry of Education, Department of Energy and Power Engineering, Tsinghua University, Beijing 100084, ChinaResearch Institute of Petroleum Processing, SINOPEC, Beijing 100083, ChinaKey Laboratory for Thermal Science and Power Engineering of the Ministry of Education, Department of Energy and Power Engineering, Tsinghua University, Beijing 100084, ChinaKey Laboratory for Thermal Science and Power Engineering of the Ministry of Education, Department of Energy and Power Engineering, Tsinghua University, Beijing 100084, ChinaEmission 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 As<sub>2</sub>O<sub>3</sub>. CaO has been proven effective in capturing As<sub>2</sub>O<sub>3</sub>. In this study, the mechanisms of As<sub>2</sub>O<sub>3</sub> adsorption on CaO surface under O<sub>2</sub> atmosphere were investigated by density functional theory (DFT) calculation. Stable physisorption and chemisorption structures and related reaction paths are determined; arsenite (AsO<sub>3</sub><sup>3&#8722;</sup>) is proven to be the form of adsorption products. Under the O<sub>2</sub> atmosphere, the adsorption product is arsenate (AsO<sub>4</sub><sup>3&#8722;</sup>), while tricalcium orthoarsenate (Ca<sub>3</sub>As<sub>2</sub>O<sub>8</sub>) and dicalcium pyroarsenate (Ca<sub>2</sub>As<sub>2</sub>O<sub>7</sub>) are formed according to different adsorption structures.https://www.mdpi.com/1996-1944/12/4/677CaOAs<sub>2</sub>O<sub>3</sub>DFTadsorption
collection DOAJ
language English
format Article
sources DOAJ
author Yaming Fan
Qiyu Weng
Yuqun Zhuo
Songtao Dong
Pengbo Hu
Duanle Li
spellingShingle Yaming Fan
Qiyu Weng
Yuqun Zhuo
Songtao Dong
Pengbo Hu
Duanle Li
Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface
Materials
CaO
As<sub>2</sub>O<sub>3</sub>
DFT
adsorption
author_facet Yaming Fan
Qiyu Weng
Yuqun Zhuo
Songtao Dong
Pengbo Hu
Duanle Li
author_sort Yaming Fan
title Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface
title_short Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface
title_full Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface
title_fullStr Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface
title_full_unstemmed Theoretical Study of As<sub>2</sub>O<sub>3</sub> Adsorption Mechanisms on CaO surface
title_sort theoretical study of as<sub>2</sub>o<sub>3</sub> adsorption mechanisms on cao surface
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2019-02-01
description 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 As<sub>2</sub>O<sub>3</sub>. CaO has been proven effective in capturing As<sub>2</sub>O<sub>3</sub>. In this study, the mechanisms of As<sub>2</sub>O<sub>3</sub> adsorption on CaO surface under O<sub>2</sub> atmosphere were investigated by density functional theory (DFT) calculation. Stable physisorption and chemisorption structures and related reaction paths are determined; arsenite (AsO<sub>3</sub><sup>3&#8722;</sup>) is proven to be the form of adsorption products. Under the O<sub>2</sub> atmosphere, the adsorption product is arsenate (AsO<sub>4</sub><sup>3&#8722;</sup>), while tricalcium orthoarsenate (Ca<sub>3</sub>As<sub>2</sub>O<sub>8</sub>) and dicalcium pyroarsenate (Ca<sub>2</sub>As<sub>2</sub>O<sub>7</sub>) are formed according to different adsorption structures.
topic CaO
As<sub>2</sub>O<sub>3</sub>
DFT
adsorption
url https://www.mdpi.com/1996-1944/12/4/677
work_keys_str_mv AT yamingfan theoreticalstudyofassub2subosub3subadsorptionmechanismsoncaosurface
AT qiyuweng theoreticalstudyofassub2subosub3subadsorptionmechanismsoncaosurface
AT yuqunzhuo theoreticalstudyofassub2subosub3subadsorptionmechanismsoncaosurface
AT songtaodong theoreticalstudyofassub2subosub3subadsorptionmechanismsoncaosurface
AT pengbohu theoreticalstudyofassub2subosub3subadsorptionmechanismsoncaosurface
AT duanleli theoreticalstudyofassub2subosub3subadsorptionmechanismsoncaosurface
_version_ 1716808564349075456

Similar Items