کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5145864 | 1497377 | 2016 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of hydrogen storage on surface (110) of Mg1âxAlx (0 â¤Â x â¤Â 0.1)
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A DFT study of hydrogen storage on surface (110) of Mg1âxAlx (0 â¤Â x â¤Â 0.1) A DFT study of hydrogen storage on surface (110) of Mg1âxAlx (0 â¤Â x â¤Â 0.1)](/preview/png/5145864.png)
چکیده انگلیسی
One difficult aspect to be overcome within technology of hydrogen and fuel cells is hydrogen storage in solid phase materials. Theoretical studies are indispensable support to guide the experimentalist in the development of synthesis or characterization of new materials. DFT (density functional theory) was used to optimize the geometry, and at same time, to obtain final enthalpy of bulk alloys of Mg1âxAlx (0 â¤Â x â¤Â 0.10) and later it was possible to cleave bulk alloy in the direction of the plane (110) to obtain surface effects. Finally, hydrogen molecules were added at the surface of MgAl in the direction (110) and optimized their geometry in order to obtain their final enthalpies of each one of these alloys. Values of chemisorption energy and repulsion of those alloys were obtained, as well as aluminum optimum concentration for adsorption of hydrogen. The value of binding energy for H2 molecule on magnesium surface is about 0.5 eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 48, 28 December 2016, Pages 23388-23393
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 48, 28 December 2016, Pages 23388-23393
نویسندگان
G. RamÃrez-Dámaso, I.E. RamÃrez-Platón, E. López-Chávez, F.L. Castillo-Alvarado, A. Cruz-Torres, F. Caballero, R. Mondragón-Guzmán, E. Rojas-Hernández,