Theoretical study of the reactivity of 4d transition metal ions with N2O

被引:23
作者
Yang, Xiao-Yan [1 ]
Wang, Yong-Cheng [1 ]
Geng, Zhi-Yuan [1 ]
Liu, Ze-Yu [1 ]
机构
[1] NW Normal Univ, Coll Chem & Chem Engn, Gansu Key Lab Polymer Mat, Lanzhou 730070, Peoples R China
关键词
D O I
10.1016/j.cplett.2006.08.100
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The reactions of 4d transition metal ions (except Tc and Cd) with N2O on two potential energy surfaces, producing the metal oxide ion and N-2, are studied by means of density functional theory. The results indicate that the lowest energy path corresponds to the eta(1)(O) coordination of N2O followed by the insertion of M+ into the N-O bond. The reaction mechanism between 4d transition metal ions and N2O is an insertion-elimination mechanism. All products are formed in exothermic processes. The potential energy curve crossings, which dramatically affect reaction mechanisms, are discussed in detail. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码:265 / 270
页数:6
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