کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423497 | 1507948 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study](/preview/png/5423497.png)
چکیده انگلیسی
We present and discuss density functional theory calculations addressing the electronic structure and energetics of isolated oxygen ad-atoms at the (001) surfaces of PbTiO3 (PTO) and LaMnO3 (LMO) cubic perovskites. Both AO- and BO2-type of surface terminations are considered for each perovskite. Difference electron density analysis has been carried out for each surface to probe local electronic charge redistribution upon oxygen adsorption. Our results show that the (001) surfaces of the two perovskites behave quite differently towards oxygen adsorption. In the case of the PTO (001) surfaces, the adsorbate oxygen atom was found to form a peroxide-type molecular species along with a surface lattice oxygen atom on both PbO- and TiO2-terminated surface facets. On the other hand, the most stable oxygen adsorption site for the LMO (001) surfaces corresponds to the one expected from a natural continuation of the perovskite lattice. Moreover, the dissociative adsorption of molecular oxygen varies from being only slightly exothermic on the PTO (001) facets to being highly exothermic on the LMO (001) facets. The AO-terminated facets, in general, showed a stronger binding to the adsorbed oxygen.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 604, Issues 21â22, October 2010, Pages 1889-1893
Journal: Surface Science - Volume 604, Issues 21â22, October 2010, Pages 1889-1893
نویسندگان
G. Pilania, R. Ramprasad,