Density Functional Theory Study of Steam Effect on SeO2 Capture by CaO Adsorbents,Energy & Fuels

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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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