کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7834598 | 1503529 | 2018 | 27 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Dissociation mechanisms of HFO-1336mzz(Z) on Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces: A density functional theory study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The catalytic effect of Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces on the decomposition of HFO-1336mzz(Z) have been investigated by using Density Functional Theory (DFT) calculations. On the basis of adsorption energy analysis, the most stable adsorption energies of HFO-1336mzz(Z) and relevant products on Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces were studied, respectively, and the co-adsorption structures of relevant species were obtained. Finally, four initiation decomposition reactions of HFO-1336mzz(Z) on Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces were proposed and investigated, respectively. At the same time, the four similar homolytic reactions of free HFO-1336mzz(Z) molecular were calculated to compare with the dissociation reactions occurred on Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces and illuminate the catalytic effect of Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces on the HFO-1336mzz(Z) decomposition. The results indicated that Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces had a good catalytic effect on the decomposition of HFO-1336mzz(Z). The fracture reactions of CC bonds on Cu(1â¯1â¯1), Cu(1â¯1â¯0) and Cu(1â¯0â¯0) surfaces were easier to occur than that of other reactions. Cu(1â¯0â¯0) surface had the highest catalytic activity and the lowest for Cu(1â¯1â¯1) surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 443, 15 June 2018, Pages 389-400
Journal: Applied Surface Science - Volume 443, 15 June 2018, Pages 389-400
نویسندگان
Erguang Huo, Chao Liu, Xiaoxiao Xu, Qibin Li, Chaobin Dang,