FT-IR, XPS, and DFT Study of Adsorption Mechanism of Sodium Acetohydroxamate onto Goethite or Hematite  

FT-IR、XPS和DFT研究乙酰氧肟酸钠在针铁矿或赤铁矿表面的吸附机理

作　　者：王梦[1] 胡慧萍[1] 陈启元[1] 姬广富[2] 

机构地区：[1]中南大学化学化工学院,长沙410083 [2]中国工程物理研究院流体物理研究所,绵阳621900

出　　处：《Chinese Journal of Chemical Physics》2016年第3期308-318,I0001,共12页化学物理学报（英文）

摘　　要：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 interracial structure of sodium acetohydroxamate adsorbed on the goethite or hematite surface may be assigned to a five-membered ring complex. In agreement with the adsorption energies determined by the DFT calculations, a five-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 five-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 interracial structures are correspondingly in good agreement with the experimental observed one, which confirmed the reliability of the calculated results.

关 键 词：GOETHITE HEMATITE Sodium acetohydroxamate Adsorption Fourier transforminfrared spectroscopy X-ray photoemission spectroscopy 

分 类 号：O[理学]