文献类型：期刊文献

英文题名：Charge-Tuned CO Activation over a χ-Fe5C2 Fischer-Tropsch Catalyst

作者：Chen, Bingxu[1];Wang, Di[1];Duan, Xuezhi[1];Liu, Wei[2];Li, Yefei[3];Qian, Gang[1];Yuan, Weikang[1];Holmen, Anders[4];Zhou, Xinggui[1];Chen, De[4]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]Nanjing Univ Sci & Technol, Nano Struct Mat Ctr, Nanjing 210094, Jiangsu, Peoples R China;[3]Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Shanghai 200433, Peoples R China;[4]Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway

年份：2018

卷号：8

期号：4

起止页码：2709

外文期刊名：ACS CATALYSIS

收录：;EI(收录号：20181505003401);WOS:【SCI-EXPANDED(收录号:WOS:000430154100010)】；

基金：This work was supported by the Natural Science Foundation of China (21776077), Shanghai NSF (17ZR1407300 and 17ZR1407500), the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning, the Shanghai Rising-Star Program (17QA1401200), Open Project of SKLOCE (SKL-Che-15C03), Fundamental Research Funds for the Central Universities (22201718003), and the 111 Project of the Ministry of Education of China (B08021).

语种：英文

外文关键词：chi-Fe5C2 Fischer-Tropsch synthesis; CO activation; structure activity relationship; density functional theory; charge density analysis

摘要：We performed DFT calculations to understand CO activation over a chi-Fe5C2 Fischer Tropsch catalyst. The chi-Fe5C2 catalyst exhibits unique CO activation behaviors, and the BEP relation is nearly valid for this system. The physical basis of this relation mainly originates from the site-dependent charge of the involved surface Fe atoms for the CO activation. This descriptor is also applicable to describe the CO activation on the chi-Fe5C2 catalyst with more complex surface properties involving K promoter, nonstoichiometric termination, and/or carbon vacancy. The insights revealed here might guide the rational catalyst design via surface electronic modification.