Oxidation mechanism of no on Pt(111) surface based on density functional theory

被引：0

作者：

Chen Z. ^{[1
]}

Xiao R. ^{[1
]}

Zhang W. ^{[1
]}

Chen G. ^{[1
]}

Wu W. ^{[1
]}

Zhu M. ^{[1
]}

机构：

[1] Yunnan Key Laboratory of Internal Combustion Engine, Kunming University of Science and Technology, Kunming

来源：

Xiao, Renxin (1543581304@qq.com) | 1600年 / Chinese Society for Internal Combustion Engines卷 / 35期

关键词：

Density functional theory; Diesel engine; NO; Oxidation; Pt(111)surface;

D O I：

10.16236/j.cnki.nrjxb.201701009

中图分类号：

学科分类号：

摘要：

Based on density functional theory(DFT)of quantum chemistry, the 3×3×3 of Pt(111)periodic plate model was constructed and adsorption mechanisms of NO, O2 and oo-adsorbed NO-O2 were studied. Density of electron motion was used to explain the bonding formation between atoms. Calculation results showed that NO was adsorbed on fcc, hcp, bridge and top active sites, and the configuration of fcc site which adsorbs the NO is most stable.The N-O bond length of NO(ads) is 0.121 nm and adsorption energy is 179.79 kJ/mol. Bond length of O-O was stretched from the gas state of 0.139 nm to the transition state of 0.192 nm. After breaking the O-O molecule, two O atoms slip to the adjacent fcc sites and produce 2O*. When NO and O2 co-adsorb, the O-ONO bond length of OONO is 0.227 nm. After breaking the O-ONO bond, the ONO configuration is converted to NO2, and the other O slips to fcc. When exhaust temperature is greater than 600 K, NO2 concentration is gradually decreased because of rapid increase of rate coefficient for the reverse reaction of NO oxidation. The reaction kinetic parameters calculated by DFT simulation, were used to calculate the Pt catalytic oxidation of NO. The calculated results are in good agreement with the experimental data. © 2017, Editorial Office of the Transaction of CSICE. All right reserved.

引用

页码：60 / 66

页数：6

共 16 条

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