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题名: First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)
作者: Ding, Wuchen1;  Li, Weixue1
关键词: Nitrogen oxide reduction ;  Single atom ;  Single transition metal atom/ceria ;  Cleavage ;  Density functional theory plus U
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2014-12-01
DOI: 10.1016/S1872-2067(14)60169-8
卷: 35, 期:12, 页:1937-1943
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: We present here a density functional theory plus U study of NO reduction with CO, catalyzed by a single transition metal atom (TM1 = Zr-1, Tc-1, Ru-1, Rh-1, Pd-1, Pt-1)-doped CeO2(111). The catalytic center was identified as the TM dopant in combination with lattice oxygen. The investigation into N-2 selectivity focused on three key elementary steps: gaseous N2O formation, subsequent re-adsorption, and N-O bond scission to produce N-2. In these steps, Rh-1, Pd-1, and Pt-1/CeO2(111) exhibit a higher selectivity, whereas the other systems (Zr-1, Tc-1, Ru-1) TM1/CeO2 show a lower selectivity. The higher selectivity displayed by Pt-1, Pd-1, and Rh-1 dopants arises from the availability of valence d electrons, which permit the formation of strong chemical bonds with the reactants and intermediates. Calculated results agree well with experimental findings, and the insights gained can be used to guide the rational design of the doped oxides for catalysis. (C) 2014, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: INITIO MOLECULAR-DYNAMICS ;  TOTAL-ENERGY CALCULATIONS ;  ELASTIC BAND METHOD ;  WAVE BASIS-SET ;  HYDROCARBON OXIDATION ;  COMBUSTION SYNTHESIS ;  SADDLE-POINTS ;  CATALYSTS ;  PD ;  ADSORPTION
语种: 英语
WOS记录号: WOS:000346395000005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145674
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 110623, Liaoning, Peoples R China

Recommended Citation:
Ding, Wuchen,Li, Weixue. First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)[J]. CHINESE JOURNAL OF CATALYSIS,2014,35(12):1937-1943.
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