【摘 要】
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The adsorption properties of CO on the nondefective and defective (with an oxygen vacancy) B-layer Fe3O4 (001) surfaces at different coverage are studied us
【机 构】
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College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007,Peopl
【出 处】
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第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con
论文部分内容阅读
The adsorption properties of CO on the nondefective and defective (with an oxygen vacancy) B-layer Fe3O4 (001) surfaces at different coverage are studied using the density functional theory with the inclusion of on-site Coulomb interaction by introducing Hubbard U parameter (GGA+U) and periodic supercell model.It is found that both kinds of B-layer Fe3O4 (001) surfaces have the excellent ability to CO oxidation.The adsorption ability for CO molecule on the defective Fe3O4 (001) surface is much stronger than that on the nondefective Fe3O4 (001) surface.The density of state reveals the bonding mechanism of CO on the two surfaces.The effects of the ambient conditions on the two important surface processes for CO adsorption on the nondefective and defective surfaces are analyzed.
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