globalchange  > 气候减缓与适应
DOI: 10.1016/j.jcou.2018.05.003
Scopus记录号: 2-s2.0-85046724217
论文题名:
Facet effect on CO2 adsorption, dissociation and hydrogenation over Fe catalysts: Insight from DFT
作者: Wang H.; Nie X.; Chen Y.; Guo X.; Song C.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 26
起始页码: 160
结束页码: 170
语种: 英语
英文关键词: Adsorption ; Carbon dioxide ; Density functional theory ; Dissociation ; Fe facet ; Hydrogenation
Scopus关键词: Adsorption ; Carbon dioxide ; Catalyst selectivity ; Chemical activation ; Density functional theory ; Dissociation ; Gas adsorption ; Hydrogenation ; Activation of CO2 ; CO adsorption ; CO2 adsorption ; CO2 hydrogenation ; Molecular adsorption ; Product selectivities ; Stable Configuration ; Surface coverages ; Iron
英文摘要: Periodic density functional theory (DFT) calculations were performed to investigate the facet effect on CO2 adsorption, dissociation and hydrogenation over Fe catalysts. The energetically most stable configurations of CO2 and H2 adsorption over different Fe facets were identified from which we observed that CO2 adsorption on Fe(211) and Fe(111) is much stronger than other facets, indicating more sufficient activation of CO2 on these two surfaces. CO2 adsorption stability was found to be impacted by the surface coverage of H∗on these Fe facets, showing that when surface H∗coverage exceeds to certain percentage, CO2 adsorption is largely weakened whilst the electrons transfer from the Fe surface to CO2 becomes decreased. These results suggest that an appropriate H2-CO2 co-adsorption equilibrium is important for effective activation of reactants. Based on the examination of CO2 dissociation and hydrogenation on these Fe facets, the Fe(111) is potentially the most active facet for CO2 conversion due to a lower barrier for HCOO∗formation via CO2 hydrogenation while this facet is also catalytically more active for activating CO2. Fe(110) and Fe(100) exhibit more facile ability to dissociate CO2 to CO∗while kinetically competitive formation of CO∗and HCOO∗was observed over Fe(211). The present work demonstrates that the facet of Fe catalysts can impact the molecular adsorption, activation and conversion path in CO2 hydrogenation and thus can alter the product selectivity. © 2018 Elsevier Ltd. All rights reserved.
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111862
Appears in Collections:气候减缓与适应

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作者单位: State Key Laboratory of Fine Chemicals, PSU-DUT Joint Center for Energy Research, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, China; EMS Energy Institute, PSU-DUT Joint Center for Energy Research, Department of Energy and Mineral Engineering, Pennsylvania State University, University Park, PA 16802, United States; Network and Informationization Center, Dalian University of Technology, Dalian, 116024, China

Recommended Citation:
Wang H.,Nie X.,Chen Y.,et al. Facet effect on CO2 adsorption, dissociation and hydrogenation over Fe catalysts: Insight from DFT[J]. Journal of CO2 Utilization,2018-01-01,26
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