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题名: Microkinetic analysis for the reduction of nitric oxide over palladium in the absence of oxygen
作者: Yang, JB;  Fu, GZ;  Wang, SD;  Wu, DY
关键词: nitric oxide ;  hydrogen ;  palladium ;  microkinetics ;  stochastic simulation
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2005-11-01
卷: 26, 期:11, 页:941-945
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: Utilizing the stochastic simulation, a microkinetic model that quantitatively describes the reduction of NO by H-2 in the absence of 02 is developed. The parameters of elementary reaction steps are calculated by the transition state theory along with the unity bond index-quadratic exponential potential method. It is shown that NO adsorbed in a dimer form (NO)* on the Pd(100) surface. N2O can be produced via two routes, one is the decomposition of (NO)(2)* and another is the combination of adjacent NO*. N-2 is formed from the decomposition of N2O*. While NH3 comes from the hydrogenation of HNO*. With the increase of reaction temperature, the coverage of H* on the Pd surface decreases, and the rate-limiting step also changes, which has obvious influence on the selectivity for different reduction products. From 70 degrees C to 310 degrees C, the simulated results are in accordance with the experimental data. N2O is the major reduction product via the decomposition of (NO) towards N2O* at low temperature, and NH3 is obtained via the hydrogenation of (NO); towards HNO* at high temperature. So the selectivity for N-2 increases at first and then decreases with a maximum below 50%. According to the experimental and simulated results the reaction mechanism is suggested.
关键词[WOS]: GAS SHIFT REACTION ;  MECHANISM ;  SURFACES ;  CU(111)
语种: 英语
WOS记录号: WOS:000233880100004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139728
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, Dalian 116023, Peoples R China

Recommended Citation:
Yang, JB,Fu, GZ,Wang, SD,et al. Microkinetic analysis for the reduction of nitric oxide over palladium in the absence of oxygen[J]. CHINESE JOURNAL OF CATALYSIS,2005,26(11):941-945.
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