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Theoretical Study of As₂O₃ Adsorption Mechanisms on CaO surface
Yaming Fan1,2, Qiyu Weng3,4,5, Yuqun Zhuo6,7,8
1Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China. fanymthu@163.com.
Abstract:
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 O₂ 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 O₂ atmosphere, the adsorption product is arsenate (AsO₄3-), while tricalcium orthoarsenate (Ca₃As₂O₈) and dicalcium pyroarsenate (Ca₂As₂O₇) are formed according to different adsorption structures.
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