文献类型：期刊文献

英文题名：CO Hydrogenation Conversion Driven by Micro-Environments of Active Sites Over Iron Carbide Catalysts

作者：Song, Nan[1]; Li, Xingxing[1]; Abograin, Ebtihal[1]; Chen, Wenyao[1]; Cao, Junbo[1]; Zhang, Jing[1]; Chen, De[2]; Duan, Xuezhi[1]; Zhou, Xinggui[1]

机构：[1] State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai, 200237, China; [2] Department of Chemical Engineering, Norwegian University of Science and Technology, Trondheim, 7491, Norway

年份：2024

外文期刊名：SSRN

收录：EI(收录号：20240035666)

语种：英文

外文关键词：Activation energy - Carbides - Catalyst activity - Hydrogenation - Iron compounds

摘要：Essentially clearing the structure–activity relationship between iron carbide catalysts involving multiple active centers to understand the reaction mechanism of CO hydrogenation conversion process is still a great challenge. Here, two main micro-environment factors, namely electronic properties and geometrical effects were found to have an integrated effect on the mechanism of CO hydrogenation conversion, involving active sites on multiple crystal phases. The Bader charge of the surface Fe atoms on the active sites had a guiding effect on the CO activation pathway, while the spatial configuration of the active sites greatly affected the energy barriers of CO activation. Although the defective surfaces were more conducive to CO activation, the defective sites were not the only sites to dissociate CO, as CO always tended to dissociate in a wider area. This synergistic effect of the micro-environment also occurred during the CO conversion process. Surface C atoms on relatively flat configurations were more likely to form methane, while the electronic properties of the active sites could effectively describe the C-C coupling process, as well as distinguish the coupling mechanisms. ? 2024, The Authors. All rights reserved.