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

机构：[1] National-Local Joint Engineering Research Center of Biomass Refining and High-Quality Utilization, Institute of Urban and Rural Mining, Changzhou University, Changzhou, 213164, China; [2] Department of Chemical Engineering for Energy Resources, East China University of Science & Technology, Shanghai, 200237, China; [3] Analysis and Research Center, East China University of Science & Technology, Shanghai, 200237, China

年份：2022

外文期刊名：SSRN

收录：EI(收录号：20220087811)

语种：英文

外文关键词：Curve fitting - Gas chromatography - Nuclear magnetic resonance - Pyrolysis - Quantum chemistry - Thermogravimetric analysis

摘要：Coal conversion to material or chemical is the main methods for achieving carbon neutrality. Accurately quantifying carbon structural types of complex coal is to predict correct pyrolysis behavior in this study. Carbon structural types based on 13C-NMR Cp/MAS TOSS spectra were accurately quantified by coupling standard curve and peak-fitting method to reduce nuclear overhauser effect (NOE). 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 Cdaf%. 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. ? 2022, The Authors. All rights reserved.