Functional groups evolution during GBW110031 anthracite combustion based on molecular models construction  

作　　者：Xin Cui Tong Wu Jing-Pei Cao Huang Yan Bai-An Zhu Jing Zhang Hui Yang Qing-Jie Guo 

机构地区：[1]School of Electrical and Power Engineering,China University of Mining and Technology,Xuzhou 221116,Jiangsu,China [2]Key Laboratory of Coal Processing and Efficient Utilization(Ministry of Education),China University of Mining and Technology,Xuzhou 221116,Jiangsu,China [3]State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering,Ningxia University,Yinchuan 750021,Ningxia,China

出　　处：《Carbon Resources Conversion》2021年第1期100-110,共11页碳资源转化（英文）

基　　金：supported by Foundation of State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering(Grant No.2019-KF-13)。

摘　　要：Fourier transform infrared spectroscopy(FTIR)and Carbon-13 nuclear magnetic resonance(^(13)C NMR)techniques were applied to establish the molecular models of anthracite combusted at 490℃ and 690℃(490-C and 690-C).The evolution laws of functional groups were investigated based on the constructed models and quantitative changes calculated by FTIR results.The content of aromatic groups kept decreasing before 500℃;-CH_(3)/-CH_(2)-showed a rising trend during combustion;and the content of oxygen functional groups kept declining before 400℃.The chemical formulas of 490-C and 690-C were C_(217)H_(106)O_(12)N_(2)S_(2) and C_(201)H_(59)O_(8)N_(3)S_(2),respectively.690-C model was more compact than that of original anthracite and 490-C due to the spilt of carbon skeleton and the shedding of aliphatic chains during combustion.Total sulfur content in anthracite showed a sudden rise at 690℃ which could be attributed to the generation of organic thiophene;one more pyrrole in 690-C model resulted from the conversion of pyridine at such high temperature.

关 键 词：ANTHRACITE Fourier transform infrared spectroscopy Carbon-13 nuclear magnetic resonance Molecular model Functional groups evolution 

分 类 号：O62[理学—有机化学]