FT-IR,XPS, and DFT Study of Adsorption Mechanism of Sodium Acetohydroxamate onto Goethite or Hematite |
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Authors: | Meng Wang Hui-ping Hu Qi-yuan Chen Guang-fu Ji |
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Institution: | 1.College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China2.Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China |
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Abstract: | The adsorption of sodium acetohydroxamate on the goethite or hematite surface was investi-gated by Fourier transform infrared spectroscopy (FT-IR), X-ray photoemission spectroscopy and periodic plane-wave density functional theory (DFT) calculations. The core-level shifts and charge transfers of the adsorbed surface iron sites calculated by DFT with periodic in-terfacial structures were confronted to the X-ray photoemission experiments. FT-IR results reveal that the interfacial structure of sodium acetohydroxamate adsorbed on the goethite or hematite surface may be assigned to a ve-membered ring complex. In agreement with the adsorption energies determined by the DFT calculations, a ve-membered ring complex is formed via bonding of one surface iron atom of goethite (101) or (100) to both oxygen atoms of hydroxamate group, and these two oxygen atoms of the hydroxamate group correspond-ingly attach to two neighboring iron atoms of the goethite surface. But a ve-membered ring complex between two oxygen atoms of the hydroxamate group and one surface iron atom of hematite (001) is formed without any extra attachments. The calculated core-level shifts of Fe2p for the interfacial structures are correspondingly in good agreement with the experimental observed one, which con rmed the reliability of the calculated results. |
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Keywords: | Goethite Hematite Sodium acetohydroxamate Adsorption Fourier transform infrared spectroscopy X-ray photoemission spectroscopy |
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