西北师范大学学报（自然科学版）Issue(6)：63-70,8.
气相中 TiO 催化 CO2加氢的两态反应密度泛函理论研究
Density functional theory (DFT) on CO2 hydrogenation catalyzed by TiO reaction mechanism in the gas phase
摘要
Abstract
To illustrate the two state reaction will influence and even determine the reaction rate of the whole or selectivity ,the density functional method(DFT) B3lyp/6‐311+ G(3df ,2p) is used to optimize CO2 hydrogenation to generate formate catalyzed by TiO of singlet and triplet stagnation point structure in the gas phase .Under the whole catalytic cycle ,there are four crossing points between singlet and triplet potential energy surfaces . T he possibilities of spin flip at M ECPs are discussed through spin‐orbit coupling calculations . T he electron transition probability are calculated by Landau‐Zener formula , 4 M ECPs has strong spin‐orbit coupling effect and higher transition probability , and all spin inversion is occurred in different d orbits of titanium . Finally , the lowest energy reaction path is ensured . The turnover frequency(TOF) and XTOF at 298 K have been obtained by citing the energetic span model proposed by Kozuch . T he fast mode in the process of reaction is determined .关键词
密度泛函理论(DFT)/最低能量交叉点(MECP)/自旋-轨道耦合(SOC)/转化频率(TOF)/反应机理Key words
density functional theory (DFT )/minimum energy crossing point (MECP )/spin-orbit coupling(SOC)/turnover frequency(TOF)/reaction mechanism分类
化学化工引用本文复制引用
王永成,王文雪,马盼盼..气相中 TiO 催化 CO2加氢的两态反应密度泛函理论研究[J].西北师范大学学报（自然科学版）,2015,(6):63-70,8.基金项目
国家自然科学基金资助项目 （）
