西北侏罗纪煤显微组分分子模型构建与赤铁矿催化热解提质研究

西北侏罗纪煤储量大、煤质优良，开发利用优势明显。通过热解技术可以实现清洁转化，但由于煤炭结构多样性和热解反应复杂性，目前研究仍处于统观层面，从微观角度揭示煤热解基础问题存在挑战。本项目从认识煤分子结构特征出发，通过表征测试获得结构参数，结合计算机模拟建立显微组分分子结构模型；进一步通过煤及类煤模型化合物热解实验，分析煤热解特性、产物组成和活化能变化，揭示煤中官能团断裂、自由基生成与宏观转化率关联，构建煤分子化学键特征与热反应性关联机制；基于铁的催化作用，选择赤铁矿为催化剂，提高热解反应转化率和产品品质。进行催化焦油及焦油模型化合物裂解实验，分析焦油裂解反应路径，结合催化剂系统表征，阐明铁、氧原子协同催化煤焦油裂解作用机理，建立赤铁矿催化煤焦油裂解的构效关系。研究成果将丰富西北侏罗纪煤分子结构、反应特征及产品提质的科学内涵，为地区煤炭热解提质和赤铁矿利用提供数据与理论指导。

Northwest Jurassic coal has large reserves, excellent coal quality, and apparent advantages for development and utilization. Coal pyrolysis can achieve clean conversion. However, due to the diversity of coal structures and the complexity of pyrolysis reactions, the current research is still at the general level. It is challenging to reveal the fundamental problems of coal pyrolysis from a microscopic perspective. In this regard, the project first investigates the molecular structure characteristics of coal, obtaining structural parameters through characterization tests and establishing molecular structure models of micro-components by combining with computer simulations. The project then explores the pyrolysis characteristics, production distribution and activation energy by experiments of catalytic pyrolysis of coal and coal-based model compounds. It reveals the correlative mechanism among macro pyrolysis conversion and its functional group and free radical. Finally, by comparing the cracking productions of coal tar and its model compounds with iron ore, the project reveals the catalytic cracking reaction path of coal tar. It proposes the mechanism of coal tar catalytic cracking by iron atom and oxygen atom on the catalyst's surface. The structure-activity relationships of catalysts are clarified by characterizing the iron ore's chemical composition and physical structure. The research results will enrich the scientific connotation of the molecular structure, reaction characteristics, and product quality enhancement of Northwest Jurassic coal and provide data and theoretical guidance for regional coal pyrolysis quality enhancement and hematite utilization.