量子化学辅助催化剂改性调控有机产物的研究进展  

Research Progress of Quantum Chemical-Assisted Catalyst Modification and Regulation of Organic Products

作　　者：韩玉鑫 张如玉 石璐瑶 李灿灿 王金星 HAN Yuxin;ZHANG Ruyu;SHI Luyao;LI Cancan;WANG Jinxing(School of Civil and Architectural Engineering,North China University of Science and Technology,Tangshan,Hebei 063210,China;School of Chemistry and Chemical Engineering,South China University of Technology,Guangzhou 510000,China;School of Light Industry and Food Engineering,Guangxi University,Nanning 530000,China;School of Chemistry and Chemical Engineering,Henan Polytechnic University,Jiaozuo,Henan 454003,China;Shandong Huizhi Electric Power Technology Co.,Ltd.,Jinan 250000,China)

机构地区：[1]华北理工大学建筑工程学院,河北唐山063210 [2]华南理工大学化学与化工学院,广东广州510000 [3]广西大学轻工与食品工程学院,广西南宁530000 [4]河南理工大学化学化工学院,河南焦作454003 [5]山东汇智电力科技有限公司,山东济南250000

出　　处：《石油石化绿色低碳》2025年第1期52-58,共7页Green Petroleum & Petrochemicals

基　　金：河北省自然科学基金项目(E2020502**7);中央高校基金项目(2020MS**3);石家庄市驻冀高校基础研究项目(2417913**A)。

摘　　要：反应路径的多重性以及能量势垒的依变性为催化剂结构优化与定向调控提供了理论基础。该文依次从催化剂制备与改性、量子化学辅助分析及催化剂定性调控三个方面展开评述。首先,催化剂的活性组分制备主要包括溶胶凝胶法、共沉淀法、喷雾干燥法、冷冻成粒法等,进一步改性方法以半导体复合、掺杂改性、贵金属表面修饰等手段为主,按照效果分类包括吸附改性和结构改性。其次,量子化学分析方法重点关注有机物自身的分解聚合、反应路径的优先原则以及催化改性的能量势垒,从微观理论上可预测单一反应过程的难易程度。最后,汇总了量子化学定向调控有机物生成的研究成果,期望能够为降解有机污染物、改善热解过程中有机组分比例以及调控有机产物等方面提供参考。The multiplicity of reaction pathways and the dependence of energy barriers provide a theoretical basis for the optimization and directional regulation of catalyst structure.In this paper,we review the preparation and modification of catalysts,quantum chemistry-assisted analysis,and qualitative regulation of catalysts.First of all,the preparation of active components of the catalyst mainly includes sol-gel method,co-precipitation method,spray drying method,freeze granulation method,etc.,and the further modification methods are mainly semiconductor composite,doping modification,precious metal surface modification and other means,including adsorption modification and structural modification.Secondly,quantum chemical analysis methods focus on the decomposition and polymerization of organic matter itself,the priority principle of reaction pathway,and the energy barrier of catalytic modification,which can predict the difficulty of a single reaction process from the microscopic theory.Finally,the research results of quantum chemistry in the directional regulation of organic matter production are summarized,which is expected to provide a reference for the degradation of organic pollutants,the improvement of the proportion of organic components in the pyrolysis process,and the regulation of organic products.

关 键 词：量子化学 催化剂改性 定向调控 有机产物 制备方法 

分 类 号：O643.3[理学—物理化学]