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首页> 外文期刊>Powder Technology: An International Journal on the Science and Technology of Wet and Dry Particulate Systems >The adsorption behaviors of CO and H-2 on FeO surface: A density functional theory study
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The adsorption behaviors of CO and H-2 on FeO surface: A density functional theory study

机译:CO和H-2在FeO表面的吸附行为:密度泛函理论研究

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摘要

Density functional theory (DFT) calculations have been employed to investigate the adsorption behaviors of CO and H-2 on various feO surfaces in order to explore the mechanism process in the conversion of feO to Fe and predict the main growth orientation of metallic iron precipitated on feO surfaces. For adsorption of CO onto the feO(100) and feO(110) surfaces, the CO tends to adsorb to the Fe sites through the C-Fe bonds formed on both surfaces. For adsorption of CO onto the feO(111) surface, both Fe and O sites are active enough for the chemisorptions of CO. Moreover, the CO2 species is generated on the surface when CO adsorbs to the O top site. For adsorption of H-2 onto three FeO surfaces, the least and most stable configurations are the adsorptions of H-2 onto the FeO(100) and feO(111) surfaces, respectively. Especially, the H-2 molecule dissociates heterolytically and forms one O-H bond and one Fe-H bond when H-2 adsorbs to the feO(110) surface. In addition, the H2O species is generated on the surface when H-2 adsorbs to the O top site on feO(111) surface. (C) 2016 Elsevier B.V. All rights reserved.
机译:密度泛函理论(DFT)计算已被用来研究CO和H-2在各种FeO表面上的吸附行为,以探索FeO转化为Fe的机理过程并预测沉淀在其中的金属铁的主要生长方向。 FeO表面。为了将CO吸附到feO(100)和feO(110)表面上,CO倾向于通过在两个表面上形成的C-Fe键吸附到Fe位置。为了将CO吸附到feO(111)表面上,Fe和O位置都具有足够的活性以进行化学吸附。此外,当CO吸附到O顶部位置时,会在表面上生成CO2物种。对于将H-2吸附到三个FeO表面上,最不稳定的配置是分别将H-2吸附到FeO(100)和feO(111)表面上。特别是,当H-2吸附到feO(110)表面上时,H-2分子杂解解离并形成一个O-H键和一个Fe-H键。另外,当H-2吸附到feO(111)表面的O顶部时,表面上会生成H2O物种。 (C)2016 Elsevier B.V.保留所有权利。

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