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题名: Microkinetic analysis for the reduction of nitric oxide by hydrogen over palladium under lean-burn conditions
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:946-950
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 on the I'd catalyst under the lean-burn conditions was developed. The parameters of elementary reaction steps were calculated by the transition state theory along with the unity bond index-quadratic exponential potential method. The rate-limiting step of the reaction is the generation of H* from H-2 (* denotes an active site and H* means an adsorbed H atom). When reaction temperature is below 270 degrees C, H* is formed by the process O* + H-2(*) reversible arrow OH* + H*. When temperature rises to 310 degrees C, the generation of H* prefers to occur via the reaction H-2(*) + * reversible arrow 2H*. NO adsorbs on the Pd surface in a dimer form of (NO)(2)(*) instead of NO*. The re ducing product N2O comes from two routes, decomposition of (NO)(2)(*) and combination of adjacent NO*. N-2 comes from the decomposition of N2O* or the combination of N-* and NO*. When temperature is above 230 degrees C, little amount of N2 is formed through combination of neighboring N*. NH3 is produced by the gradual hydrogenation of HNO*. During the reduction process, there is a competition between NO and 02 in adsorption as well as reduction. NO favors to adsorb on Pd, while 02 prefers to be reduced. At low temperature, the adsorption influences the reaction predominantly, so NO can be reduced by H2 selectively. With the increase in reaction temperature, the adsorption of NO decreases gradually, and the side reaction between H2 and 02 becomes predominant. From 150 degrees C to 310 degrees C, the simulation results are in accordance with the experimental data.
关键词[WOS]: GAS SHIFT REACTION ;  PT/SIO2 CATALYSTS ;  MECHANISM ;  SURFACES ;  CU(111)
语种: 英语
WOS记录号: WOS:000233880100005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139795
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 by hydrogen over palladium under lean-burn conditions[J]. CHINESE JOURNAL OF CATALYSIS,2005,26(11):946-950.
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