文献类型：期刊文献

英文题名：Role of C-Defective Sites in CO Adsorption over ε-Fe2C and η-Fe2C Fischer-Tropsch Catalysts

作者：Cao, Junbo[1];Song, Nan[1];Chen, Wenyao[1];Cao, Yueqiang[1];Qian, Gang[1];Duan, Xuezhi[1];Zhou, Xinggui[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2020

卷号：15

期号：23

起止页码：4014

外文期刊名：CHEMISTRY-AN ASIAN JOURNAL

收录：;EI(收录号：20204809557161);WOS:【SCI-EXPANDED(收录号:WOS:000584559900001)】；

基金：This work was supported by the NSFC (21922803 and 21776077), the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning, the Fundamental Research Funds for the Central Universities (222201718003) and the Open Project of State Key Laboratory of Chemical Engineering (SKL-Che-15C03).

语种：英文

外文关键词：Fischer-Tropsch synthesis; Fe-based catalysts; C-defective sites; CO adsorption

摘要：Herein, we report the crucial importance of C-defective sites on the CO adsorption over epsilon-Fe2C and eta-Fe2C Fischer-Tropsch catalysts via systematic DFT calculations. The simulated XRD and Wulff construction show the significant differences in their equilibrium shapes and most exposed surfaces. It is observed that the epsilon-Fe2C exposes a high proportion (89 %) of facets (12? 1) with similar structure to that of eta-Fe2C (011) which has been proved to be the active surface of CO activation.