原子与分子物理学报2013，Vol.30Issue(4)：525-530,6.DOI:10.3969/j.issn.1000-0364.2013.04.002
碱土金属氧化物阳离子2MO+(M=Ca,Sr,Ba)参与N2O与CO反应理论研究
Theoretical Study for the Reduction of N2O with CO Mediated by alkaline-earth metal oxide cations 2MO+ (M=Ca, Sr, Ba)
张建辉 1冷艳丽 2王永成1
作者信息
- 1. 兰州资源环境职业技术学院冶金工程系,兰州730021
- 2. 西北师范大学化学化工学院,兰州730070
- 折叠
摘要
Abstract
The reaction mechanism of the reaction N2O (1 Σ+) + CO (1 Σ+) → N2 (1∑g+) +CO2 (1 ∑g+) mediated by alkaline-earth metal oxide cations 2MO+ (M=Ca,Sr,Ba) have been investigated by using the UB3LYP and CCSD(T) levels of theory.The O-atom affinities (OA) testified that only the 2CaO+ can capture O from N2O and transfer O to CO is thermodynamically allowed in three ions.The processes can be expressed as channels 1 and 2 for the reaction of N2O and CO mediated by 2MO+(M=Ca,Sr,Ba).For the former,the main reaction processes in a two-step manner to products,the 2 MO+,as a catalyzer,transports an oxygen atom from N2O to CO.For the latter,firstly,the N2O interact with the 2MO+ to form IM1,then IM1 interact with the CO to form IM2',along the reaction pathway the intermediate species convert into products 2 MO+,N2and CO2.From above results,the following conclusion was drawn.The channel 2 is kinetically and thermodynamically feasible.Our calculated results show the title reactions are accord with the experiment.关键词
2MO+ (M=Ca+/Sr+/Ba+)/N2O和CO/反应机理Key words
2MO+ (M=Ca+ , Sr+ , Ba+)/ N2O and CO/ reaction mechanism分类
化学化工引用本文复制引用
张建辉,冷艳丽,王永成..碱土金属氧化物阳离子2MO+(M=Ca,Sr,Ba)参与N2O与CO反应理论研究[J].原子与分子物理学报,2013,30(4):525-530,6.
