文献类型：期刊文献

英文题名：CO Adsorption and Activation of η-Fe2C Fischer-Tropsch Catalyst

作者：Song, Nan[1];Cao, Junbo[1];Chen, Bingxu[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：2019

卷号：58

期号：47

起止页码：21296

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20194707699534);WOS:【SCI-EXPANDED(收录号:WOS:000500416700014)】；

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 Shanghai NSF (17ZR1407300), the Shanghai Rising-Star Program (17QA1401200), 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：Catalysts - Density functional theory - Activation analysis - Iron compounds - Dissociation

摘要：Herein, spin-polarized density functional theory calculations are performed to investigate CO adsorption and activation on both perfect and defective eta-Fe2C surfaces. The equilibrium shape of the eta-Fe2C crystallite is first predicted by Wulff construction based on the surface energies of the experimentally observed crystal facets. The thermodynamically stable eta-Fe2C (011) surface is observed to have the largest percentage followed by the (110), (211), and (121) surfaces. The H-assisted CO dissociation via the HCO* intermediate is suggested as the preferred CO activation pathway on these four mostly exposed eta-Fe2C surfaces, while the direct CO dissociation is the preferred CO activation pathway on the corresponding four defective eta-Fe2C surfaces because the presence of the carbon vacancy leads to less electrons donated on Bader charge analysis. The insights reported here could shed new light Fischer-Tropsch catalysts. to the absorbed CO by the surface Fe atoms based on Bader charge analysis. The insights reported here could shed new light on the rational design and manipulation of eta-Fe2C Fischer-Tropsch catalysts.