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Theoretical Investigation on Reaction of N2O and CO Catalyzed by Pt2O+(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2012年02期
Page:
72-76
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Investigation on Reaction of N2O and CO Catalyzed by Pt2O+
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
Keywords:
reaction mechanism; catalytic cycle; DFT
PACS:
O643.12
DOI:
-
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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Last Update: 2013-03-11