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Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory
Zhang, Bing-Yan1,5; Su, Hai-Yan2; Liu, Jin-Xun3; Li, Wei-Xue4
Corresponding AuthorLi, Wei-Xue(wxli70@ustc.edu.cn)
KeywordHeterogeneous Catalysis Density Functional Calculations Iron Kinetics Ammonia synthesis
Source PublicationCHEMCATCHEM
2019-04-04
ISSN1867-3880
DOI10.1002/cctc.201900175
Volume11Issue:7Pages:1928-1934
Funding ProjectNational Key R&D Program of China[2018YFA0208603] ; National Key R&D Program of China[2017YFB0602205] ; National Key R&D Program of China[2017YFA0204800] ; Chinese Academy of Sciences[QYZDJ-SSW-SLH054] ; Natural Science Foundation of China[91645202] ; Natural Science Foundation of China[21872136]
Funding OrganizationNational Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordEVANS-POLANYI RELATION ; STRUCTURE SENSITIVITY ; RUTHENIUM CATALYSTS ; MAGNETIC-PROPERTIES ; TRANSITION-METAL ; VOLCANO CURVE ; SURFACE ; NITROGEN ; CRYSTAL ; ADSORPTION
AbstractSite activity and density are two key factors in determining the overall activity of catalysts in heterogeneous catalysis. Combined DFT calculation, Wulff construction and micro-kinetic analysis, we reveal here a significant interplay between site activity and density of bcc iron catalyzed ammonia synthesis at low coverage regime. It is found that for large size particles, Fe (111) and (311) surfaces that consist of active C7 sites are limited by their low site density, whereas those with the most abundant sites are limited by their low activity. In contrast, Fe (221), (211) and (310) surfaces which consist of active C7 and/or B5 sites and remain abundant, dominate the overall reaction rate, turn-over-frequency and mass specific activity. Turn-over-frequency of the smaller Fe particles (2-6 nm) decreases by a factor of two or three due to the absence of (221) surface. For the particle size less than 2 nm, the corresponding activity decreases dramatically owing to the absence of all active C7 and/or B5 sites. Interplay of site abundance and intrinsic activity of catalysts is highlighted, and the insights revealed could be used to design and develop better catalysts for ammonia synthesis and other important reactions of technological interest.
Language英语
Funding OrganizationNational Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China
WOS IDWOS:000466791200011
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165467
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi, Wei-Xue
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA
4.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China
5.Univ Chinese Acad Sci, Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Bing-Yan,Su, Hai-Yan,Liu, Jin-Xun,et al. Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory[J]. CHEMCATCHEM,2019,11(7):1928-1934.
APA Zhang, Bing-Yan,Su, Hai-Yan,Liu, Jin-Xun,&Li, Wei-Xue.(2019).Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory.CHEMCATCHEM,11(7),1928-1934.
MLA Zhang, Bing-Yan,et al."Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory".CHEMCATCHEM 11.7(2019):1928-1934.
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