西北师范大学学报（自然科学版）2016，Vol.52Issue(6)：64-69,6.DOI:10.16783/j.cnki.nwnuz.2016.06.013
气相中Zr2O+4催化CO与N2O循环反应的密度泛函理论研究
Theoretical study on the cycle reaction of CO and N2 O catalyzed by Zr2 O+4 using density functional theory
摘要
Abstract
To understand the remarkable catalytic property of Zr2 O+4 in the catalytic reaction of CO with N2 O,density functional theory (DFT)has been applied to analyze and interprete the oxygen transfer process mechanism of CO oxidized Zr2 O+4 and N2 O reduced Zr2 O+3 in two step reactions on doublet potential energy surfaces at the level of B3LYP/TZVP ∪ LANL2DZ. Finally, the turnover frequency (f TO )and the degree of TOF control(X TOF )at 298 K has been obtained by citing the energetic span model proposed by Kozuch,which confirms excellent catalytic property of Zr2 O+4 in the process of reaction.关键词
密度泛函理论(DFT)/转化频率(fTO)/能量跨度模型/反应机理Key words
density functional theory (DFT)/turnover frequency (f TO )/energy span model/reaction mechanism分类
化学化工引用本文复制引用
王永成,张玉伟,王晓莉,李爽,盛阳..气相中Zr2O+4催化CO与N2O循环反应的密度泛函理论研究[J].西北师范大学学报（自然科学版）,2016,52(6):64-69,6.基金项目
国家自然科学基金资助项目(21263023) （21263023）
