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Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(1 1 1)
Zhang, Ping-Xia1,2; Wang, Yang-Gang1,2; Huang, Yan-Qiang3; Zhang, Tao3; Wu, Guo-Shi1,2; Li, Jun1,2
关键词Hydrazine N-n Cleavage Decomposition Mechanism Dft Calculations
刊名CATALYSIS TODAY
2011-05-16
DOI10.1016/j.cattod.2011.01.012
165期:1页:80-88
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
关键词[WOS]TEMPERATURE-PROGRAMMED DESORPTION ; CHEMICAL HYDROGEN STORAGE ; N2H4 DECOMPOSITION ; NITRIDE CATALYSTS ; TUNGSTEN CARBIDE ; ROOM-TEMPERATURE ; ADSORPTION ; SURFACE ; NH3 ; SPECTROSCOPY
英文摘要The mechanisms of hydrazine decompositions on Ir(1 1 1) have been investigated by using slab model based on periodic density functional theory (DFT). In order to shed light on the elementary radical reaction processes of hydrazine decomposition on Ir-based catalysts, three possible reaction pathways are considered. Through computational modeling we have investigated the adsorption characteristics, geometrical structures, activation energies, and reaction mechanisms. The initial reactants, transition states, and final products of each elementary step and various likely intermediates are discussed. We have found that the main reaction channel with relatively low energy barriers is the following: the thermal decomposition of hydrazine forms two NH(2) radicals, which attack an adjacent adsorbed hydrazine molecule or subsequent N(2)H(x) (x = 1-3) species and capture the H atoms step by step, finally leading to the formation of N(2) and NH(3) products. We show that the rate-determining step involves NH(2) interacting with a N(2)H species, with an energy barrier of 0.63 eV (or 14.5 kcal/mol). The overall reaction channel releases a large amount of thermal energies. The decomposition of hydrazine on Ir surfaces is therefore both thermodynamically and kinetically favorable. The other reaction channels investigated have much higher activation barriers with Ir catalysts. (c) 2011 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000289789800012
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被引频次:47[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142584
专题中国科学院大连化学物理研究所
作者单位1.Tsinghua Univ, Minist Educ, Dept Chem, Beijing 100084, Peoples R China
2.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
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Zhang, Ping-Xia,Wang, Yang-Gang,Huang, Yan-Qiang,et al. Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(1 1 1)[J]. CATALYSIS TODAY,2011,165(1):80-88.
APA Zhang, Ping-Xia,Wang, Yang-Gang,Huang, Yan-Qiang,Zhang, Tao,Wu, Guo-Shi,&Li, Jun.(2011).Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(1 1 1).CATALYSIS TODAY,165(1),80-88.
MLA Zhang, Ping-Xia,et al."Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(1 1 1)".CATALYSIS TODAY 165.1(2011):80-88.
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