文献类型：期刊文献

英文题名：Accurately quantifying carbon structural types and predicting pyrolysis behavior of coal using solid 13C NMR Cp/MAS spectra

作者：Liu, Peng[1];Zhang, Yuanyuan[2];Pan, Tieying[3];Zhang, Dexiang[2];Chen, Lishi[2];Sun, Changrong[3]

机构：[1]Changzhou Univ, Natl Local Joint Engn Res Ctr Biomass Refining &, Inst Urban & Rural Min, Changzhou 213164, Peoples R China;[2]Dept Chem Engn Energy Resources, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Anal & Res Ctr, Shanghai 200237, Peoples R China

年份：2022

卷号：327

外文期刊名：FUEL

收录：;EI(收录号：20222912386180);WOS:【SCI-EXPANDED(收录号:WOS:000854040400008)】；

基金：This study was funded by Natural Science Foundation of China (51906021), National Key Basic Research Development Program of China (973Program, No.2011CB201304), and National Key Research and Development Program of China (2016YFB0600303).

语种：英文

外文关键词：Carbon structural types; C-13 NMR; Coal pyrolysis; Nuclear overhauser effect

摘要：Coal conversion to material or chemical by pyrolysis is the main methods for achieving carbon neutrality. To predict correct pyrolysis behavior, accurately quantifying carbon structural types of complex coal discussed in this study is significative. Carbon structural types in coal based on C-13 NMR Cp/MAS TOSS spectra were accurately quantified by coupling standard curve and peak-fitting method to reduce nuclear overhauser effect (NOE). The H/C atomic ratio and aromaticity is used to verify the accuracy of this method. The pyrolysis behavior was predicted by pyrolysis Gas Chromatography-Mass Spectrometer (Py-GC-MS), thermogravimetric analysis (TG), and fix-bed slow pyrolysis according to correction carbon structure. The results show that the H/C atomic ratio calculated by correction carbon structure is agreed with that from ultimate analysis, as well as aromaticity. Their correction relative deviations are below 10%, farther lower than experimental value, increasing with the increment of C-daf%. The correction carbon structure evolution during pyrolysis is coincided with general conclusion and Py-GC-MS analysis. The mono-aromatics and phenolics are evaluated by correction carbon structure. It is significantly fundamental study for carbon material to chemicals from micro-angle. These results are also a guide for accurate calculation and simulations of quantum chemistry.