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FT-IR, XPS, and DFT Study of Adsorption Mechanism of Sodium Acetohydroxamate onto Goethite or Hematite
Meng Wang,Hui-ping Hu,Qi-yuan Chen,Guang-fu Ji
Author NameAffiliationE-mail
Meng Wang College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China  
Hui-ping Hu College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China phuhuiping@126.com 
Qi-yuan Chen College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China  
Guang-fu Ji Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China  
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.
Key words:  Goethite  Hematite  Sodium acetohydroxamate  Adsorption  Fourier transform infrared spectroscopy  X-ray photoemission spectroscopy
FundProject:This work was supported by the National Natu-ral Science Foundation of China (No.51134007 and No.51174231).
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
王梦,胡慧萍,陈启元,姬广富
摘要:
采用FT-IR、X射线光电子能谱以及基于周期平面波的DFT方法分别研究了乙酰氧肟酸钠(aHA)在针铁矿或赤铁矿表面上的吸附结构,并将计算得到的光电子能谱移动和电荷转移实验得到的XPS结果进行对比.红外结果显示aHA可能以五元环螯合物形式吸附于针铁矿或赤铁矿表面,DFT计算结果表明aHA中氧肟酸基团的两个氧原子与针铁矿(101)或(100)表面上的一个铁原子形成五元环结构,同时氧肟酸基团中的两个氧还相应的与针铁矿表面邻近两个铁原子成键,但氧肟酸基团中的两个氧原子却只与赤铁矿(001)表面上的一个铁原子形成五元环结构.对于针铁矿(101)、(100)和赤铁矿(001)表面上吸附位点对应的铁原子,计算得到的光电子能谱移动与实验得到的光电子能谱移动基本相等,说明了计算结果的可靠性和所得吸附结构的合理性.
关键词:  针铁矿  赤铁矿  乙酰氧肟酸  吸附  FT-IR  XPS
DOI:10.1063/1674-0068/29/cjcp1508182
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