[1]郑建辉,王成,朱小蕾,等.Pt_2O~ +催化N_2O+CO反应的理论研究[J].南京师大学报(自然科学版),2012,35(02):72-76.
　Zheng Jianhui,Wang Cheng,Zhu Xiaolei.Theoretical Investigation on Reaction of N2O and CO Catalyzed by Pt2O+[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(02):72-76.
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Pt_2O~ +催化N_2O+CO反应的理论研究()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第35卷
期数:
2012年02期
页码:
72-76
栏目:
化学
出版日期:
2012-06-20

文章信息/Info

Title:
Theoretical Investigation on Reaction of N2O and CO Catalyzed by Pt2O+
作者:
郑建辉;王成;朱小蕾;
南京工业大学化学化工学院，材料化学工程国家重点实验室，江苏南京210009
Author(s):
Zheng Jianhui; Wang Cheng; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
关键词:
反应机理; 催化循环; 密度泛函理论
Keywords:
reaction mechanism; catalytic cycle; DFT
分类号:
O643.12
摘要:
对铂原子采用LANl2DZ相对论有效核势基组,对非金属原子采用6-311+G(d)基组,运用密度泛函理论B3LYP方法研究了Pt2O+催化N2O+CO→N 2+CO 2反应的反应机理.对反应物、中间体、过渡态以及反应产物进行了全结构优化.通过振动频率分析考察了优化的结构是能量极小点还是一级鞍点.采用内禀反应坐标计算验证了所有过渡态连接的相关中间体.结果表明Pt2O+催化反应N2O+CO→N 2+CO 2 (一步反应)是最容易发生的.另一方面,对于反应N2O+CO→N 2+CO 2,Pt 2O+的催化活性比PtO+高.
Abstract:
The mechanism for the reaction N2O + CO→N2 + CO2 catalyzed by Pt2O + is explored and investigated in terms of density functional theory ( DFT ( B3LYP) ) with the relativistic effective core potential ( RECP) of LANl2dz on platinum and 6 － 311 + G ( d) basis set on nonmetal atoms． The geometries for reactants，intermediates，transition states， and the products are completely optimized． All the transition states are confirmed by the vibrational frequency analysis and the intrinsic reaction coordinate calculations． The results demonstrate that the reaction N2O + CO→N2 + CO2 catalyzed by Pt2O + ( a one-step reaction) is most easy to occur． On the other hand，for reaction N2O + CO→N2 + CO2 ，the catalytic activity of Pt2O + is higher than that of PtO + ．

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备注/Memo

备注/Memo:
基金项目: 江苏省科技厅自然科学基金( BK2008372) 、国家自然科学基金( 20706029，2 0876073) ．通讯联系人: 朱小蕾，博士，教授，研究方向: 分子模拟． E-mail: xlzhu@ njut． edu． cn
更新日期/Last Update: 2013-03-11