原子与分子物理学报Issue(6)：924-930,7.DOI:10.3969/j.issn.1000-0364.2015.12.005
铁原子与NO反应的密度泛函理论研究
Density functional theory study of the reaction of iron atom with NO
摘要
Abstract
Density functional theory ( DFT) calculations have been carried out to study the micro-mechanism for reaction of iron atom with NO. The geometry optimizations of reactants, transition states, intermediates and products of the reactions of sextet and quartet states were completely optimized, and all the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate calculations. Then the potential energy surface ( PES) were obtained and crossing points were investigated. Results showed that the reaction of iron atom with NO was a typical two-state reaction(TSR). One crossing point appeared in the reaction channels 1, Two crossing points appeared in the reaction channels 2 , while three crossing points appeared in the reaction channels 3 between the quartet and the sextet potential energy surfaces, which would effectively reduce the activation ener-gy and increase the release of reaction heat, play a significant and beneficial role in the kinetic and thermody-namic aspects of this catalytic reaction.关键词
过渡金属原子/量子化学/反应微观机理/势能交叉点Key words
Transition metal atom/Quantum chemistry/Micro-mechanism of reaction/Crossing point分类
化学化工引用本文复制引用
戚越舟,苏亚欣..铁原子与NO反应的密度泛函理论研究[J].原子与分子物理学报,2015,(6):924-930,7.基金项目
国家自然科学基金(51278095) （51278095）
