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Density Functional Theory Study of Steam Effect on SeO2 Capture by CaO Adsorbents
Energy & Fuels ( IF 5.2 ) Pub Date : 2020-01-23 , DOI: 10.1021/acs.energyfuels.9b03759
Yaming Fan 1, 2 , Yiran Fan 3 , Yu Lou 4 , Songtao Dong 1 , Yuqun Zhuo 2, 5 , Shizhe Liu 1 , Qiyu Weng 2, 5 , Pengbo Hu 2, 5
Affiliation  

Emission of volatile and hazardous trace elements, including selenium emission from fossil fuel combustion, has become a major environmental concern. The CaO adsorbent has proved to be highly effective in SeO2 capture. Steam is an important component in flue gas, which has been fully confirmed to be able to promote the adsorption of CO2 using the CaO adsorbent. Because of the similar structure of SeO2 and CO2 molecules, the promotion effect provided by H2O for CO2 adsorption is expected to behave in a similar way to promote SeO2 adsorption by CaO. In this study, the promotion effect of steam on SeO2 adsorption was investigated and confirmed by density functional theory calculation. The superficial OH formed during the decomposition of H2O greatly promotes SeO2 adsorption.

中文翻译:

蒸汽对CaO吸附剂捕获SeO 2的密度泛函理论研究

挥发性和有害微量元素的排放,包括化石燃料燃烧产生的硒排放,已经成为主要的环境问题。事实证明,CaO吸附剂在捕获SeO 2方面非常有效。蒸汽是烟道气中的重要成分,已被充分证实能够使用CaO吸附剂促进CO 2的吸附。由于SeO 2和CO 2分子的结构相似,因此H 2 O提供的对CO 2吸附的促进作用有望以相似的方式促进CaO对SeO 2的吸附。在这项研究中,蒸汽对SeO 2的促进作用对吸附进行了研究,并通过密度泛函理论计算得到了证实。H 2 O分解过程中形成的表面OH大大促进了SeO 2的吸附。
更新日期:2020-01-23
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