کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418179 | 1506943 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of activation Fe-O bond of FeO+ by CO in the gas phase
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The entire reaction mechanism for the gas phase CO-CO2 conversion by FeO+ is discussed by means of the density functional theory and the intrinsic reaction coordinate approach. The calculated results have strongly indicated that the reaction of CO(1Σ+)+FeO+(4Î/X6Σ+)âCO2(1Σg+)+Fe+(4F/X6D) is a spin-forbidden reaction between the quartet and the sextet potential energy surfaces (PESs). There is a crossing point between the quartet and the sextet potential energy surfaces which may play a significant role in this reaction, by which the activation energy can be decreased from â15.1 to â56.4 kJ molâ1 at the reaction system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1â3, 15 June 2008, Pages 26-30
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1â3, 15 June 2008, Pages 26-30
نویسندگان
Yong-Cheng Wang, Dong-Ping Chen, Zhi-Yuan Geng, Jian-Hui Zhang,