文献类型：期刊文献

英文题名：Regulation of micro-environments by multi-metal promoters: A theoretical study on CO2 activation over iron carbide catalysts

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

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway

年份：2025

卷号：18

期号：9

外文期刊名：NANO RESEARCH

收录：;EI(收录号：20254019271645);WOS:【SCI-EXPANDED(收录号:WOS:001572956500031)】；

基金：This work was financially supported by the Research Fund for National Key Research and Development Program of China (Nos. 2021YFA1501403 and 2021YFB3500903), the National Natural Science Foundation of China (Nos. 22208094, 21922803, 92034301, 22008066, and 21776077), the China Postdoctoral Science Foundation (No. BX20190116), the Innovation Program of Shanghai Municipal Education Commission (No. 17ZR1407300), and the Program of Shanghai Academic/Technology Research Leader (No. 21XD1421000).

语种：英文

外文关键词：micro-environment; multi-metal promoters; CO2 activation; electronic property; iron carbide catalysts

摘要：Essentially developing and regulating the unique electronic property of iron carbide catalysts involving multi-metal promoters to understand the structure-activity relationship of the CO2 activation process is still a great challenge. Here, metals and transition metals were introduced as strategies for electronic structure regulation to theoretically understand the underlying nature of CO2 adsorption and activation behaviors over Fe3C catalysts. The distinctive micro-environment on the Fe3C surface made it more conducive to CO2 adsorption and activation compared to other Fe-based catalysts, which could be further enhanced by the addition of multi-metal promotors. The electronic properties of promoters well explained their influence on CO2 adsorption behavior, while the binding energy of promoters had a good linear relationship with the CO2 activation barrier. Specifically, there existed a distance effect by the doped multi-metals. When the doped metals were adjacent to each other, it would be more beneficial for CO2 dissociation, and when they were far away from each other, it facilitated CO2 adsorption. Moreover, Mn atom is a good choice for forming dual-atom catalysts, which could significantly increase the adsorption stability of CO2 and facilitate the direct dissociation of CO2.