摘要
介绍了量子化学模拟计算在催化加氢领域研究中的应用。在活性相方面,介绍了包括对硫化态单金属活性相、双金属活性相、多金属掺杂活性相及负载型活性相性质的精细结构和催化特点,同时介绍了部分有关非传统活性相的理论研究。在加氢反应方面,介绍了硫、氮、氧化合物在加氢活性相上的吸附和转化过程的研究进展,以及对加氢活性相结构与功能关系的理论研究工作。
The application of quantum chemical calculation in the field of catalytic hydrogenation was introduced.In the aspect of the active sites,the fine structures and catalytic characteristics of the sulfided mono-metal active sites,bimetal active sites,multi-metal doped active sites and the supported active sites were discussed.Meanwhile,some theoretical studies about the unconventional active sites were introduced.In the aspect of hydrogenation reaction,the research process in the adsorption and conversion of the sulfur,nitrogen and oxygen containing compounds on the active sites was also introduced,as well as theoretical study on the relationship between the structure and function of the hydrogenation active sites.
作者
丁思佳
彭绍忠
闫作杰
王继峰
杨占林
DING Si-jia;PENG Shao-zhong;YAN Zuo-jie;WANG Ji-feng;YANG Zhan-lin(Sinopec Dalian Research Institute of Petroleum and Petrochemicals,Dalian 116041,China;Fushun Petrochemical Company,Fushun 113001,China)
出处
《当代化工》
CAS
2021年第4期938-943,共6页
Contemporary Chemical Industry
基金
中国石化重点项目,降低加氢裂化技术所用催化剂成本的综合技术研究(项目编号:总合-JQ1802)。
关键词
催化加氢
量子化学
活性相
基元反应
Catalytic hydrogenation
Quantum chemistry
Active site
Elementary reaction
