煤有机硫分析中XPS分峰拟合方法及参数设置

Peak fitting methods and parameter settings in XPS analysis for organic sulfur in coal

通过对含硫模型化合物和新峪焦精煤中的有机硫含量的分析,对XPS谱图的分峰拟合方法和参数设置进行了探讨.结果表明,用XPS解析煤中不同形态硫含量时,应按2p3/2和2p1/2劈裂峰分峰方法进行,并设置劈裂峰的面积比约为2∶1,裂距为1.18 eV,L-G％相同,FWHM值也相同;限定各有机硫2p3/2峰峰位分别为：硫醇硫醚类硫162.1 ～163.6 eV;噻吩类硫164.0～164.4 eV;亚砜类硫165.0 ～ 166.0 eV,同时对分峰拟合参数在一定范围内进行动态微调,可实现良好的数据重现性和较佳的拟合度.

By analyzing the organic sulfur content in the model compounds and the Xinyu refined coking coal, the curve fitting methods and setting parameters of XPS spectra were discussed. The results indicate that when analyzing the content of different sulfur forms in coal with XPS, the curve fitting methods of 2p3/2 and 2pl/2 splitting peaks and some other parameters are set as follows： an approximate 2 ： 1 relative area separated by 1.18 eV with equal L-G% and FWHM level. In addition, the 2p3/2 peak of each organic sulfur is fixed as： mercaptan/thioether 162.1 - 163.6 eV, thiophene 164.0 - 164.4 eV, and sulfoxide 165.0 - 166.0 eV. Good reproducibility and fitting level are achieved when the curve fitting parameters are adjusted finely and dynamically within a certain range.