原子与分子物理学报2017，Vol.34Issue(4)：624-629,6.DOI:10.3969/j.issn.1000-0364.2017.04.007
Fe2与SO2反应的密度泛函理论研究
Density functional theory study of two statereactivity of SO2 activation on iron dimer
摘要
Abstract
The mechanism of Fe2+SO2→2FeO+S was studied by the density functional theory (DFT) with the B3LYP methods combined with the 6-311+G (d, p) basis set.The geometry optimizations of reactants, transition states, intermediates and products of the reactions of septet and nonet states were also completely studied, and all the transition states were discussed by means of vibration analysis and the intrinsic reaction coordinate.The "Two State Reactivity (TSR)" was used to analyze the reaction mechanism.The result showed that the two crossing points can effectively lower the activation energy of reaction, which provides a low energy reaction path for the whole reaction system.关键词
Fe2/SO2/密度泛函理论/两态反应Key words
Fe2/SO2/Density Functional Theory/Two-state reactivity分类
化学化工引用本文复制引用
王小曼,苏亚欣,周皞,廖文裕..Fe2与SO2反应的密度泛函理论研究[J].原子与分子物理学报,2017,34(4):624-629,6.基金项目
国家自然科学基金(51278095) （51278095）
