石油石化绿色低碳2025，Vol.10Issue(1)：52-58,7.DOI:10.20131/j.cnki.syshlsdt.20250310.009
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
摘要
Abstract
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Key words
quantum chemistry/catalyst modification/targeted regulation/organic products/preparation method分类
化学化工引用本文复制引用
韩玉鑫,张如玉,石璐瑶,李灿灿,王金星..量子化学辅助催化剂改性调控有机产物的研究进展[J].石油石化绿色低碳,2025,10(1):52-58,7.基金项目
河北省自然科学基金项目(E2020502**7) （E2020502**7）
中央高校基金项目(2020MS**3) （2020MS**3）
石家庄市驻冀高校基础研究项目(2417913**A). （2417913**A）
