Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces

doi:10.1016/j.apsusc.2023.158088

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	Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces
	Gong, Huiyong 1,2; Yuan XZ(袁晓泽)3; Qing, Ming 2; Liu, Jinjia 2; Han, Xiao 1,2; Wang, Hong 2; Wen, XiaoDong 1,2; Yang, Yong 1,2; Li, Yongwang 1,2
通讯作者	Wang, Hong(wanghong@synfuelschina.com.cn) ; Wen, Xiao-Dong(wxd@sxicc.ac.cn) ; Yang, Yong(yyong@sxicc.ac.cn)
发表期刊	APPLIED SURFACE SCIENCE
	2023-12-15
卷号	640 页码:10
ISSN	0169-4332
摘要	This study employed spin-polarized density functional theory and investigated the removal of surface oxygen on Fe5C2(100) surfaces substituted with first-row transition metals. It was observed that the substituted metals with lower electronegativity, such as Cr and Mn, could hinder the removal of surface oxygen. Conversely, substituted metals with higher electronegativity, such as Co, Ni, and Cu, facilitates the removal of surface oxygen. The results revealed a clear correlation between the energy barrier for oxygen removal and the electronegativity of substituted metals, which provides a straightforward and efficient approach to estimate the energy barrier for oxygen removal on iron carbide surfaces. Furthermore, the study demonstrated that the oxygen removal pathway is dependent on the electronegativity of substituted metals. For Cr and Mn substituted surfaces (low electronegativity), the oxygen removal via CO2 pathway is preferable both in thermodynamics and kinetics, while for Cu substituted surfaces (high electronegativity), the hydrogenation of O to H2O is more favorable. These findings reveal the significance of electronic promoters in catalyst design.
关键词	Transition metals Electronic effects Oxygen removal Electronegativity Bonding analysis
DOI	10.1016/j.apsusc.2023.158088
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001067405000001
关键词[WOS]	FISCHER-TROPSCH SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; IRON-MANGANESE CATALYST ; ELASTIC BAND METHOD ; PLANE-WAVE ; FE ; PHASE ; NANOPARTICLES ; ADSORPTION
WOS研究方向	Chemistry ; Materials Science ; Physics
WOS类目	Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
资助项目	National Key R amp; D Program of China[2022YFB4101202] ; National Science Fund for Distinguished Young Scholars[22025804] ; National Science Fund for Distinguished Young Scholars[22225206] ; National Natural Science Foundation of China[22202224] ; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, University of Chinese Academy of Sciences ; Synfuels China, Co. Ltd.
项目资助者	National Key R amp; D Program of China ; National Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China ; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, University of Chinese Academy of Sciences ; Synfuels China, Co. Ltd.
论文分区	一类
力学所作者排名	2
RpAuthor	Wang, Hong ; Wen, Xiao-Dong ; Yang, Yong
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/92946
专题	非线性力学国家重点实验室
作者单位	1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China; 2.Synfuels China Co Ltd, Natl Energy Ctr Coal Liquids, Beijing 101400, Peoples R China; 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Gong, Huiyong,Yuan XZ,Qing, Ming,et al. Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces[J]. APPLIED SURFACE SCIENCE,2023,640:10.
APA	Gong, Huiyong.,袁晓泽.,Qing, Ming.,Liu, Jinjia.,Han, Xiao.,...&Li, Yongwang.(2023).Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces.APPLIED SURFACE SCIENCE,640,10.
MLA	Gong, Huiyong,et al."Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces".APPLIED SURFACE SCIENCE 640(2023):10.

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