کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5389906 | 1505154 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mechanism for OH-initiated photooxidation of naphthalene in the presence of O2 and NOx: A DFT study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this Letter, we studied the mechanism for the OH-initiated atmospheric photooxidation of naphthalene in the presence of O2 and NOx, using high-level molecular orbital theory. The profile of the potential energy surface was constructed, and all of the possible product channels were discussed. The theoretical results were compared with the experimental observation. The possible secondary reactions were also studied. The formation mechanism of secondary pollutants from the OH-initiated reaction was also revealed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 429, Issues 1â3, 29 September 2006, Pages 77-85
Journal: Chemical Physics Letters - Volume 429, Issues 1â3, 29 September 2006, Pages 77-85
نویسندگان
Xiaohui Qu, Qingzhu Zhang, Wenxing Wang,