کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5350966 | 1503556 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional study on the heterogeneous oxidation of NO over α-Fe2O3 catalyst by H2O2: Effect of oxygen vacancy
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional study on the heterogeneous oxidation of NO over α-Fe2O3 catalyst by H2O2: Effect of oxygen vacancy Density functional study on the heterogeneous oxidation of NO over α-Fe2O3 catalyst by H2O2: Effect of oxygen vacancy](/preview/png/5350966.png)
چکیده انگلیسی
Catalytic oxidation with H2O2 is a promising method for NOx emission control in coal-fired power plants. Hematite-based catalysts are attracting increased attention because of their surface redox reactivity. To elucidate the NO oxidation mechanism on α-Fe2O3 surfaces, density functional theory (DFT) calculations were conducted by investigating the adsorption characteristics of nitric oxide (NO) and hydrogen peroxide (H2O2) on perfect and oxygen defect α-Fe2O3 (0 0 1) surfaces. Results show that NO was molecularly adsorbed on two kinds of surfaces. H2O2 adsorption on perfect surface was also in a molecular form; however, H2O2 dissociation occurred on oxygen defect α-Fe2O3 (0 0 1) surface. The adsorption intensities of the two gas molecules in perfect α-Fe2O3 (0 0 1) surface followed the order NO > H2O2, and the opposite was true for the oxygen defect α-Fe2O3 (0 0 1). Oxygen vacancy remarkably enhanced the adsorption intensities of NO and H2O2 and promoted H2O2 decomposition on catalyst surface. As an oxidative product of NO, HNO2 was synthesized when NO and H2O2 co-adsorbed on the oxygen defect α-Fe2O3 (0 0 1) surface. Analyses of Mulliken population, electron density difference, and partial density of states showed that H2O2 decomposition followed the Haber-Weiss mechanism. The trends of equilibrium constants suggested that NO adsorption on α-Fe2O3 (0 0 1) surface was more favorable at low than at high temperatures, whereas H2O2 adsorption was favorable between 375 and 450 K. These calculations results well agreed with the experimental ones and further elucidates the reaction mechanisms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 413, 15 August 2017, Pages 292-301
Journal: Applied Surface Science - Volume 413, 15 August 2017, Pages 292-301
نویسندگان
Zijian Song, Ben Wang, Jie Yu, Chuan Ma, Changsong Zhou, Tao Chen, Qianqian Yan, Ke Wang, Lushi Sun,