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题名: Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation
作者: Liang, Jin-Xia1, 2, 3;  Lin, Jian4;  Yang, Xiao-Feng4;  Wang, Ai-Qin4;  Qiao, Bo-Tao4;  Liu, Jingyue4, 5;  Zhang, Tao4;  Li, Jun2, 3
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2014-09-25
DOI: 10.1021/jp503769d
卷: 118, 期:38, 页:21945-21951
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Through periodic density functional theory (DFT) calculations we have investigated the catalytic mechanism of CO oxidation on an Ir-1/FeOx single-atom catalyst (SAC). The rate-determining step in the catalytic cycle of CO oxidation is shown to be the formation of the second CO2 between the adsorbed CO on the surface of Ir-1/FeOx and the dissociated O atom from gas phase. Comparing with Pt-1/FeOx catalyst, the reaction activation barrier for CO oxidation is higher by 0.62 eV and the adsorption energy for CO molecule is larger by 0.69 eV on Ir-1/FeOx. These results reveal that Ir-1/FeOx catalyst has a lower activity for CO oxidation than Pt-1/FeOx, which is consistent with our experimental results. The results can help to understand the fundamental mechanism of monodispersed surface atoms and to design highly active single-atom catalysts.
关键词[WOS]: INITIO MOLECULAR-DYNAMICS ;  AUGMENTED-WAVE METHOD ;  GAS SHIFT REACTION ;  LOW-TEMPERATURE ;  DEPOSITION PRECIPITATION ;  HETEROGENEOUS CATALYSIS ;  SURFACE ;  MECHANISM ;  METALS ;  HYDROGENATION
语种: 英语
WOS记录号: WOS:000342396300024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145907
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Guizhou Normal Coll, Guizhou Prov Key Lab Computat Nanomat Sci, Guiyang 550018, Peoples R China
2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
3.Tsinghua Univ, Key Lab Organ Optoelect & Mol Engn, Minist Educ, Beijing 100084, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
5.Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA

Recommended Citation:
Liang, Jin-Xia,Lin, Jian,Yang, Xiao-Feng,et al. Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(38):21945-21951.
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