Charge effects on quinoline hydrodenitrogenation catalyzed by Ni-Mo-S active sites-A theoretical study by DFT calculation  

作　　者：Si-Jia Ding Shao-Zhong Peng Zuo-Jie Yan Ji-Feng Wang Shu-Jiao Jiang Zhan-Lin Yang 

机构地区：[1]Dalian Research Institute of Petroleum and Petrochemicals,SINOPEC,Dalian,116041,China [2]Fushun Petrochemical Company,Fushun,Liaoning,113001,China

出　　处：《Petroleum Science》2022年第1期339-344,共6页石油科学（英文版）

基　　金：the financial support from the Sinopec Science and Technology Department(Grant No.121014-1)。

摘　　要：The charge distribution on Ni-Mo-S active sites can affect hydrodenitrogenation(HDN)activity.In this study,a series of model Ni-Mo-S were developed with various charge distributions.For comparison,the charge distribution effects on quinoline HDN were studied.The results show that a lack of electrons and extra protons can both lower the orbital eigenvalue of the Ni-Mo-S,leading to stronger adsorption of nitrogen-containing compounds and inhibition of ammonia desorption.Electron deficiency will improve the generation of active hydrogen on the active sites but inhibit hydrogen transfer to the nitrogen compounds;extra protons can provide H^(+)to the nitrogen compounds,which will flexibly transfer between the nitrogen compound and active sites,thus improving the cleavage of the C-N bond.

关 键 词：Charge distribution Ni-Mo-S active Sites QUINOLINE HYDRODENITROGENATION Quantum chemistry calculation 

分 类 号：TE624.4[石油与天然气工程—油气加工工程]