中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation

文献类型:期刊论文

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
出版日期2014-09-25
卷号118期号:38页码:21945-21951
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.
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
关键词[WOS]initio molecular-dynamics ; augmented-wave method ; gas shift reaction ; low-temperature ; deposition precipitation ; heterogeneous catalysis ; surface ; mechanism ; metals ; hydrogenation
收录类别SCI
语种英语
WOS记录号WOS:000342396300024
公开日期2016-05-09
源URL[http://cas-ir.dicp.ac.cn/handle/321008/145907]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Liang, Jin-Xia.,Lin, Jian.,Yang, Xiao-Feng.,Wang, Ai-Qin.,Qiao, Bo-Tao.,...&Li, Jun.(2014).Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation.journal of physical chemistry c,118(38),21945-21951.
MLA Liang, Jin-Xia,et al."Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation".journal of physical chemistry c 118.38(2014):21945-21951.

入库方式: OAI收割

来源:大连化学物理研究所

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